N-cyclopropyl-1,7-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 509988
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22N4O/c1-13-5-4-6-14-11-16(22(3)18(13)14)19(24)23(15-7-8-15)12-17-20-9-10-21(17)2/h4-6,9-11,15H,7-8,12H2,1-3H3
• InChIKey: FYPQAFBJWQZTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1,7-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1,7-dimethyl-N-[(1-methylimidazol-2-yl)methyl]indole-2-carboxamide
• 别名: N-cyclopropyl-1,7-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8470836
• LogD (pH = 7.4): 2.3778596
• Log P: 2.395509
• 摩尔折射率: 94.834 cm^3
• 极化性: 36.706642 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 1.01
• LOG S: -2.41
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4