N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)ethane-1-sulfonamide

• ChemBase编号: 822564
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2Cc3c([nH]cn3)CC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H18N4O3S/c1-2-23(21,22)18-12-5-3-11(4-6-12)15(20)19-8-7-13-14(9-19)17-10-16-13/h3-6,10,18H,2,7-9H2,1H3,(H,16,17)
• InChIKey: XZRLBTGNGGDQRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.188502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95921975
• LogD (pH = 7.4): -0.4508336
• Log P: -0.42796224
• 摩尔折射率: 86.8281 cm^3
• 极化性: 33.40567 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.64
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3