1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-7-(thiophene-2-sulfonamido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 418105
• 分子式: C19H20N6O3S3
• 平均质量: 476.5955
• 单一同位素质量: 476.07590153
• SMILES: S(=O)(=O)(c1sccc1)Nc1c2c(ncn2C)cc(C(=O)NCCSc2n(ccn2)C)c1
• Canonical SMILES: O=C(c1cc(NS(=O)(=O)c2cccs2)c2c(c1)ncn2C)NCCSc1nccn1C
• InChI: InChI=1S/C19H20N6O3S3/c1-24-7-5-21-19(24)30-9-6-20-18(26)13-10-14-17(25(2)12-22-14)15(11-13)23-31(27,28)16-4-3-8-29-16/h3-5,7-8,10-12,23H,6,9H2,1-2H3,(H,20,26)
• InChIKey: NTNSYGJSBWIZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-7-(thiophene-2-sulfonamido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-7-(thiophene-2-sulfonamido)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-7-[(2-thienylsulfonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.132006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2748154
• LogD (pH = 7.4): 1.0698558
• Log P: 1.3760711
• 摩尔折射率: 121.3141 cm^3
• 极化性: 47.75956 Å^3
• 极化表面积: 110.91 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: 7
• 质子供体: 2
• Log P: 2.39
• LOG S: -5.53
• 极化表面积: 110.91 Å^2
• 可自由旋转的化学键: 7