N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 535739
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1n(cnc1)C)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cncn1C
• InChI: InChI=1S/C21H19FN4O/c1-13-17-9-14(10-24-21(27)19-11-23-12-26(19)2)3-8-18(17)25-20(13)15-4-6-16(22)7-5-15/h3-9,11-12,25H,10H2,1-2H3,(H,24,27)
• InChIKey: YDGXXXGTDXXMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-methylimidazole-4-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.397121
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0053887
• LogD (pH = 7.4): 3.1175303
• Log P: 3.1193542
• 摩尔折射率: 103.7325 cm^3
• 极化性: 40.731483 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.68
• LOG S: -4.99
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4