ChemSpider 2D Image | 2-[({4-[(Ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C18H22F3N5O2S

2-[({4-[(Ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC18H22F3N5O2S
  • Average mass429.460 Da
  • Monoisotopic mass429.144623 Da
  • ChemSpider ID25059123

More details:






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

1H-Pyrazole-1-acetamide, N-[3-(aminocarbonyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]-4-[(ethylamino)methyl]-3-(trifluoromethyl)- [ACD/Index Name]
2-[({4-[(Ethylamino)methyl]-3-(trifluormethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[({4-[(Ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-[(2-{4-[(Éthylamino)méthyl]-3-(trifluorométhyl)-1H-pyrazol-1-yl}acétyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
10.1016/j.bmcl.2010.11.098
O25

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

Density: 1.5±0.1 g/cm3
Boiling Point: 565.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 295.9±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 102.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 3.50
ACD/KOC (pH 7.4): 43.77
Polar Surface Area: 130 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 280.6±7.0 cm3

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