ChemSpider 2D Image | 6-Benzyl-3-methyl-1-phenyl-4-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}-1,4-diazepan-1-yl)-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine | C31H31F3N6O2S

6-Benzyl-3-methyl-1-phenyl-4-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}-1,4-diazepan-1-yl)-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC31H31F3N6O2S
  • Average mass608.677 Da
  • Monoisotopic mass608.218140 Da
  • ChemSpider ID110238464

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine, 4-[hexahydro-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-1H-1,4-diazepin-1-yl]-2,3-dihydro-3-methyl-1-phenyl-6-(phenylmethyl)- [ACD/Index Name]
6-Benzyl-3-methyl-1-phenyl-4-(4-{[3-(trifluormethyl)phenyl]sulfonyl}-1,4-diazepan-1-yl)-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
6-Benzyl-3-methyl-1-phenyl-4-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}-1,4-diazepan-1-yl)-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
6-Benzyl-3-méthyl-1-phényl-4-(4-{[3-(trifluorométhyl)phényl]sulfonyl}-1,4-diazépan-1-yl)-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 714.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 385.7±35.7 °C
Index of Refraction: 1.610
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 436.33
ACD/KOC (pH 5.5): 1667.39
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2247.69
ACD/KOC (pH 7.4): 8589.31
Polar Surface Area: 90 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 457.5±3.0 cm3

Click to predict properties on the Chemicalize site


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