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

• ChemBase编号: 651494
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1n(cnc1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2cncn2C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-14-9-17(11-24-22(27)19-12-23-13-26(19)3)21-18(10-14)15(2)20(25-21)16-7-5-4-6-8-16/h4-10,12-13,25H,11H2,1-3H3,(H,24,27)
• InChIKey: JXSINASNSVONRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.379059
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.376117
• LogD (pH = 7.4): 3.4882498
• Log P: 3.4900737
• 摩尔折射率: 108.5573 cm^3
• 极化性: 42.914703 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: 4.21
• LOG S: -5.41
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4