4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N-propylbenzene-1-sulfonamide

• ChemBase编号: 697862
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2Cc3c([nH]cn3)CC2)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H20N4O3S/c1-2-8-19-24(22,23)13-5-3-12(4-6-13)16(21)20-9-7-14-15(10-20)18-11-17-14/h3-6,11,19H,2,7-10H2,1H3,(H,17,18)
• InChIKey: CAJRICREVLBPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N-propylbenzene-1-sulfonamide
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-N-propylbenzenesulfonamide
• 别名: N-propyl-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.888902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13225524
• LogD (pH = 7.4): 0.38103315
• Log P: 0.39893857
• 摩尔折射率: 91.5997 cm^3
• 极化性: 35.207294 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