N-cyclopropyl-3-(1H-imidazol-2-yl)-N-(1H-indol-5-ylmethyl)benzamide

• ChemBase编号: 485847
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: C(=O)(N(C1CC1)Cc1cc2c([nH]cc2)cc1)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C22H20N4O/c27-22(18-3-1-2-17(13-18)21-24-10-11-25-21)26(19-5-6-19)14-15-4-7-20-16(12-15)8-9-23-20/h1-4,7-13,19,23H,5-6,14H2,(H,24,25)
• InChIKey: HOVNGRLWPDHKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1H-imidazol-2-yl)-N-(1H-indol-5-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-(1H-imidazol-2-yl)-N-(1H-indol-5-ylmethyl)benzamide
• 别名: N-cyclopropyl-3-(1H-imidazol-2-yl)-N-(1H-indol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.623989
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8020432
• LogD (pH = 7.4): 3.437837
• Log P: 3.4663382
• 摩尔折射率: 115.8965 cm^3
• 极化性: 41.715675 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 2.44
• LOG S: -3.88
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5