N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 483044
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1n[nH]cc1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1cc[nH]n1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C20H17FN4O/c1-12-15-10-13(11-22-20(26)18-8-9-23-25-18)6-7-17(15)24-19(12)14-4-2-3-5-16(14)21/h2-10,24H,11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: MBTVWEWGTPDMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.424284
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.7841282
• LogD (pH = 7.4): 3.7801244
• Log P: 3.7841814
• 摩尔折射率: 99.3189 cm^3
• 极化性: 38.97527 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.31
• LOG S: -4.57
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4