N-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-N-(3-methylphenyl)methanesulfonamide

• ChemBase编号: 736334
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(N(CC(=O)N1Cc2c([nH]cn2)CC1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)N(S(=O)(=O)C)CC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H20N4O3S/c1-12-4-3-5-13(8-12)20(24(2,22)23)10-16(21)19-7-6-14-15(9-19)18-11-17-14/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,17,18)
• InChIKey: YNTGIXIOHLYYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-N-(3-methylphenyl)methanesulfonamide
• IUPAC传统名: N-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-N-(3-methylphenyl)methanesulfonamide
• 别名: N-(3-methylphenyl)-N-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.443005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9107604
• LogD (pH = 7.4): -0.39613247
• Log P: -0.3794616
• 摩尔折射率: 90.722 cm^3
• 极化性: 35.374466 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 0.69
• LOG S: -2.33
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3