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

• ChemBase编号: 533483
• 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)c1c(nc[nH]1)C)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C21H19FN4O/c1-12-17-9-14(10-23-21(27)20-13(2)24-11-25-20)3-8-18(17)26-19(12)15-4-6-16(22)7-5-15/h3-9,11,26H,10H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: WOEHFGMPTXEGQG-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}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.957958
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.891839
• LogD (pH = 7.4): 3.0248766
• Log P: 3.0270483
• 摩尔折射率: 103.4273 cm^3
• 极化性: 40.7367 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 4.19
• LOG S: -5.42
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4