7-cyclobutaneamido-N-(1H-indol-2-ylmethyl)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 568145
• 分子式: C28H26N6O2
• 平均质量: 478.54504
• 单一同位素质量: 478.2117241
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)NCc1[nH]c3c(c1)cccc3)c2)c1ccncc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(cc2c1n(C)c(n2)c1ccncc1)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C28H26N6O2/c1-34-25-23(32-26(34)17-9-11-29-12-10-17)14-20(15-24(25)33-28(36)18-6-4-7-18)27(35)30-16-21-13-19-5-2-3-8-22(19)31-21/h2-3,5,8-15,18,31H,4,6-7,16H2,1H3,(H,30,35)(H,33,36)
• InChIKey: NWZIUQZIIUBPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutaneamido-N-(1H-indol-2-ylmethyl)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-cyclobutaneamido-N-(1H-indol-2-ylmethyl)-1-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(cyclobutylcarbonyl)amino]-N-(1H-indol-2-ylmethyl)-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.243376
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.527704
• LogD (pH = 7.4): 3.5693502
• Log P: 3.5699058
• 摩尔折射率: 149.2248 cm^3
• 极化性: 54.957394 Å^3
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.04
• LOG S: -7.53
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 6