ChemSpider 2D Image | [(2R,3S,6R)-3-(3,5-Difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl](1-ethyl-1H-pyrazol-5-yl)methanone | C21H24F2N4O

[(2R,3S,6R)-3-(3,5-Difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undec-5-yl](1-ethyl-1H-pyrazol-5-yl)methanone

  • Molecular FormulaC21H24F2N4O
  • Average mass386.438 Da
  • Monoisotopic mass386.191803 Da
  • ChemSpider ID29474771

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2R,3S,6R)-3-(3,5-Difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undec-5-yl](1-ethyl-1H-pyrazol-5-yl)methanone [ACD/IUPAC Name]
[(2R,3S,6R)-3-(3,5-Difluorophényl)-1,5-diazatricyclo[5.2.2.02,6]undéc-5-yl](1-éthyl-1H-pyrazol-5-yl)méthanone [French] [ACD/IUPAC Name]
[(2R,3S,6R)-3-(3,5-Difluorphenyl)-1,5-diazatricyclo[5.2.2.02,6]undec-5-yl](1-ethyl-1H-pyrazol-5-yl)methanon [German] [ACD/IUPAC Name]
Methanone, [(3S,3aR,7aR)-3-(3,5-difluorophenyl)hexahydro-4,7-ethano-4H-pyrrolo[3,2-b]pyridin-1(2H)-yl](1-ethyl-1H-pyrazol-5-yl)- [ACD/Index Name]
(3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 522.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 270.1±30.1 °C
Index of Refraction: 1.688
Molar Refractivity: 101.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.49
Polar Surface Area: 41 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 267.2±7.0 cm3

Click to predict properties on the Chemicalize site


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