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Search term: MDRXOFSNECSECW-HXUWFJFHSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (6R)-N-(4-Chlorophenyl)-1-methyl-8-(1-methyl-1H-pyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine | C22H21ClN6

(6R)-N-(4-Chlorophenyl)-1-methyl-8-(1-methyl-1H-pyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

  • Molecular FormulaC22H21ClN6
  • Average mass404.895 Da
  • Monoisotopic mass404.151611 Da
  • ChemSpider ID78317752

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6R)-N-(4-Chlorophenyl)-1-methyl-8-(1-methyl-1H-pyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine [ACD/IUPAC Name]
(6R)-N-(4-Chlorophényl)-1-méthyl-8-(1-méthyl-1H-pyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazépin-6-amine [French] [ACD/IUPAC Name]
(6R)-N-(4-Chlorphenyl)-1-methyl-8-(1-methyl-1H-pyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amin [German] [ACD/IUPAC Name]
4H-[1,2,4]Triazolo[4,3-a][1]benzazepin-6-amine, N-(4-chlorophenyl)-5,6-dihydro-1-methyl-8-(1-methyl-1H-pyrazol-4-yl)-, (6R)- [ACD/Index Name]
(6{R})-{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
(6R)-N-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
2247236-59-3 [RN]
BY27
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4528047/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 668.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.2±34.3 °C
Index of Refraction: 1.722
Molar Refractivity: 115.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 329.65
ACD/KOC (pH 5.5): 2203.16
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.27
ACD/KOC (pH 7.4): 2220.61
Polar Surface Area: 61 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 292.0±7.0 cm3

Click to predict properties on the Chemicalize site


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