N-(1H-indol-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 352134
• 分子式: C13H9F3N4O
• 平均质量: 294.2319696
• 单一同位素质量: 294.07284559
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)Nc1c2c([nH]c1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H9F3N4O/c14-13(15,16)11-5-9(19-20-11)12(21)18-10-6-17-8-4-2-1-3-7(8)10/h1-6,17H,(H,18,21)(H,19,20)
• InChIKey: WVMKXDHEVMXKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1H-indol-3-yl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-1H-indol-3-yl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.053174
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6505928
• LogD (pH = 7.4): 2.5669727
• Log P: 2.6517766
• 摩尔折射率: 71.8446 cm^3
• 极化性: 26.057882 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.09
• LOG S: -3.99
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 3