N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 680717
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1ccncc1)CCCn1cncc1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C21H22N6O/c1-16-24-19-4-3-18(13-20(19)25-16)21(28)27(14-17-5-7-22-8-6-17)11-2-10-26-12-9-23-15-26/h3-9,12-13,15H,2,10-11,14H2,1H3,(H,24,25)
• InChIKey: ZUPYLDGQXRIRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.20165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23118246
• LogD (pH = 7.4): 1.0788445
• Log P: 1.1542485
• 摩尔折射率: 107.5426 cm^3
• 极化性: 41.708916 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.08
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7