ChemSpider 2D Image | 1-(2-{[(3S)-3-(Aminomethyl)-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide | C34H30ClN5O2

1-(2-{[(3S)-3-(Aminomethyl)-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide

  • Molecular FormulaC34H30ClN5O2
  • Average mass576.087 Da
  • Monoisotopic mass575.208801 Da
  • ChemSpider ID24711379
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-(2-{[(3S)-3-(Aminomethyl)-3,4-dihydro-2(1H)-isochinolinyl]carbonyl}phenyl)-4-chlor-5-methyl-N,N-diphenyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
1-(2-{[(3S)-3-(Aminométhyl)-3,4-dihydro-2(1H)-isoquinoléinyl]carbonyl}phényl)-4-chloro-5-méthyl-N,N-diphényl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1-(2-{[(3S)-3-(Aminomethyl)-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
1-(2-{[(3s)-3-(Aminomethyl)-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}phenyl)-4-Chloro-5-Methyl-N,N-Diphenyl-1h-Pyrazole-3-Carboxamide
1H-Pyrazole-3-carboxamide, 1-[2-[[(3S)-3-(aminomethyl)-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl]phenyl]-4-chloro-5-methyl-N,N-diphenyl- [ACD/Index Name]
CHEMBL503454
Dro

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 789.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 431.4±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 166.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 5.43
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 9.13
ACD/KOC (pH 7.4): 40.37
Polar Surface Area: 84 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 444.7±7.0 cm3

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