5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 774280
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c([nH]cn3)CC2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H18N4O3S/c1-9-5-11(6-14(10(9)2)23(16,21)22)15(20)19-4-3-12-13(7-19)18-8-17-12/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H2,16,21,22)
• InChIKey: HVYJJJKWNMMBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,3-dimethylbenzenesulfonamide
• 别名: 2,3-dimethyl-5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.173404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20841132
• LogD (pH = 7.4): 0.30546808
• Log P: 0.32277495
• 摩尔折射率: 87.5128 cm^3
• 极化性: 33.22945 Å^3
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.41
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 2