N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 597234
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1n(cnc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cncn1C)C
• InChI: InChI=1S/C18H22N4O/c1-5-15-12(3)14-7-11(2)6-13(17(14)21-15)8-20-18(23)16-9-19-10-22(16)4/h6-7,9-10,21H,5,8H2,1-4H3,(H,20,23)
• InChIKey: WHRGGNLXGIAXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-methylimidazole-4-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.39158
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5309744
• LogD (pH = 7.4): 2.6431072
• Log P: 2.6449308
• 摩尔折射率: 93.2173 cm^3
• 极化性: 35.51403 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: 3.29
• LOG S: -4.27
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4