N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 725453
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O/c1-13-16(15-5-3-4-6-17(15)21-13)11-19(24)23(14-7-8-14)12-18-20-9-10-22(18)2/h3-6,9-10,14,21H,7-8,11-12H2,1-2H3
• InChIKey: XGPFPERSXPQYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(2-methyl-1H-indol-3-yl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.262466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3695616
• LogD (pH = 7.4): 1.9004768
• Log P: 1.9181371
• 摩尔折射率: 94.2197 cm^3
• 极化性: 36.99761 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.93
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5