5-benzenesulfonamido-N,1-diethyl-2-methyl-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 342119
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)N(Cc3ccncc3)CC)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1cc(cc2c1n(CC)c(n2)C)NS(=O)(=O)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H27N5O3S/c1-4-29(17-19-11-13-26-14-12-19)25(31)22-15-20(16-23-24(22)30(5-2)18(3)27-23)28-34(32,33)21-9-7-6-8-10-21/h6-16,28H,4-5,17H2,1-3H3
• InChIKey: ZOPQNSIHXSYGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzenesulfonamido-N,1-diethyl-2-methyl-N-(pyridin-4-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzenesulfonamido-N,3-diethyl-2-methyl-N-(pyridin-4-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N,1-diethyl-2-methyl-5-[(phenylsulfonyl)amino]-N-(4-pyridinylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5774837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9505019
• LogD (pH = 7.4): 2.396559
• Log P: 2.4747696
• 摩尔折射率: 131.9628 cm^3
• 极化性: 51.91691 Å^3
• 极化表面积: 97.19 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: 6
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5