4-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 819762
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(c1ccc(CCC(=O)N2Cc3c([nH]cn3)CC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H20N4O3S/c1-17-24(22,23)13-5-2-12(3-6-13)4-7-16(21)20-9-8-14-15(10-20)19-11-18-14/h2-3,5-6,11,17H,4,7-10H2,1H3,(H,18,19)
• InChIKey: VVQCYZISLUDZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-N-methylbenzenesulfonamide
• 别名: N-methyl-4-[3-oxo-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.179843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5869734
• LogD (pH = 7.4): -0.072964005
• Log P: -0.05565773
• 摩尔折射率: 90.9795 cm^3
• 极化性: 35.41621 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.23
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4