1-benzyl-5-methanesulfonamido-2-methyl-N-[(6-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 360173
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: n1(c2c(C(=O)NCc3nc(ccc3)C)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C
• InChI: InChI=1S/C24H25N5O3S/c1-16-8-7-11-19(26-16)14-25-24(30)21-12-20(28-33(3,31)32)13-22-23(21)29(17(2)27-22)15-18-9-5-4-6-10-18/h4-13,28H,14-15H2,1-3H3,(H,25,30)
• InChIKey: HHSUJXPPJNBLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-methanesulfonamido-2-methyl-N-[(6-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-6-methanesulfonamido-2-methyl-N-[(6-methylpyridin-2-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-2-methyl-N-[(6-methyl-2-pyridinyl)methyl]-5-[(methylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.206895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8600057
• LogD (pH = 7.4): 1.4158788
• Log P: 1.4978162
• 摩尔折射率: 126.1018 cm^3
• 极化性: 50.039265 Å^3
• 极化表面积: 105.98 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: 6
• 质子供体: 2
• Log P: 3.14
• LOG S: -6.26
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6