ChemSpider 2D Image | 3-({2-[(4aS,8aR)-Octahydro-2(1H)-isoquinolinylmethyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl}methyl)benzonitrile | C25H33N5

3-({2-[(4aS,8aR)-Octahydro-2(1H)-isoquinolinylmethyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl}methyl)benzonitrile

  • Molecular FormulaC25H33N5
  • Average mass403.563 Da
  • Monoisotopic mass403.273590 Da
  • ChemSpider ID29693858

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-({2-[(4aS,8aR)-Octahydro-2(1H)-isochinolinylmethyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl}methyl)benzonitril [German] [ACD/IUPAC Name]
3-({2-[(4aS,8aR)-Octahydro-2(1H)-isoquinoléinylméthyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazépin-5(6H)-yl}méthyl)benzonitrile [French] [ACD/IUPAC Name]
3-({2-[(4aS,8aR)-Octahydro-2(1H)-isoquinolinylmethyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl}methyl)benzonitrile [ACD/IUPAC Name]
Benzonitrile, 3-[[7,8-dihydro-2-[[(4aS,8aR)-octahydro-2(1H)-isoquinolinyl]methyl]-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl]- [ACD/Index Name]
3-{[2-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylmethyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}benzonitrile

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

Density: 1.2±0.1 g/cm3
Boiling Point: 562.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.7±28.7 °C
Index of Refraction: 1.670
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.54
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 120.71
ACD/KOC (pH 7.4): 804.66
Polar Surface Area: 48 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 326.1±7.0 cm3

Click to predict properties on the Chemicalize site


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