ChemSpider 2D Image | N-[(1-Amino-6-isoquinolinyl)methyl]-1-{4-[(4-cyano-1H-pyrazol-1-yl)methyl]benzyl}-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide | C27H21F3N8O

N-[(1-Amino-6-isoquinolinyl)methyl]-1-{4-[(4-cyano-1H-pyrazol-1-yl)methyl]benzyl}-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

  • Molecular FormulaC27H21F3N8O
  • Average mass530.504 Da
  • Monoisotopic mass530.179016 Da
  • ChemSpider ID128952567

More details:

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

1H-Pyrazole-4-carboxamide, N-[(1-amino-6-isoquinolinyl)methyl]-1-[[4-[(4-cyano-1H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)- [ACD/Index Name]
N-[(1-Amino-6-isochinolinyl)methyl]-1-{4-[(4-cyan-1H-pyrazol-1-yl)methyl]benzyl}-3-(trifluormethyl)-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
N-[(1-Amino-6-isoquinoléinyl)méthyl]-1-{4-[(4-cyano-1H-pyrazol-1-yl)méthyl]benzyl}-3-(trifluorométhyl)-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
N-[(1-Amino-6-isoquinolinyl)methyl]-1-{4-[(4-cyano-1H-pyrazol-1-yl)methyl]benzyl}-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 829.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.6±3.0 kJ/mol
Flash Point: 455.5±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 139.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 13.18
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 47.87
ACD/KOC (pH 7.4): 444.36
Polar Surface Area: 127 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 369.3±7.0 cm3

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