ChemSpider 2D Image | 3-[2-Bromo-4-(1H-pyrazol-4-yl)-3-thienyl]-N-(6-chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-L-alanine | C21H20BrClN4O2S

3-[2-Bromo-4-(1H-pyrazol-4-yl)-3-thienyl]-N-(6-chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-L-alanine

  • Molecular FormulaC21H20BrClN4O2S
  • Average mass507.831 Da
  • Monoisotopic mass506.017883 Da
  • ChemSpider ID35033572

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-[2-Brom-4-(1H-pyrazol-4-yl)-3-thienyl]-N-(6-chlor-3,3-dimethyl-3,4-dihydro-1-isochinolinyl)-L-alanin [German] [ACD/IUPAC Name]
3-[2-Bromo-4-(1H-pyrazol-4-yl)-3-thiényl]-N-(6-chloro-3,3-diméthyl-3,4-dihydro-1-isoquinoléinyl)-L-alanine [French] [ACD/IUPAC Name]
3-[2-Bromo-4-(1H-pyrazol-4-yl)-3-thienyl]-N-(6-chloro-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-L-alanine [ACD/IUPAC Name]
3-[2-Bromo-4-(1h-Pyrazol-4-Yl)thiophen-3-Yl]-N-(6-Chloro-3,3-Dimethyl-3,4-Dihydroisoquinolin-1-Yl)-L-Alanine
3-Thiophenepropanoic acid, 2-bromo-α-[(6-chloro-3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)amino]-4-(1H-pyrazol-4-yl)-, (αS)- [ACD/Index Name]
1B8

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

Density: 1.6±0.1 g/cm3
Boiling Point: 707.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.7±3.0 kJ/mol
Flash Point: 381.7±32.9 °C
Index of Refraction: 1.726
Molar Refractivity: 123.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 7.25
ACD/KOC (pH 5.5): 28.62
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 4.73
ACD/KOC (pH 7.4): 18.66
Polar Surface Area: 119 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 309.8±7.0 cm3

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