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

• ChemBase编号: 629359
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: S(=O)(=O)(c1ccc(CN2C(c3c([nH]cn3)CC2)CC)cc1)NC
• Canonical SMILES: CCC1N(CCc2c1nc[nH]2)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C16H22N4O2S/c1-3-15-16-14(18-11-19-16)8-9-20(15)10-12-4-6-13(7-5-12)23(21,22)17-2/h4-7,11,15,17H,3,8-10H2,1-2H3,(H,18,19)
• InChIKey: SXJDFYYMYQEUKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.175173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39113316
• LogD (pH = 7.4): 1.0629611
• Log P: 1.2542992
• 摩尔折射率: 91.0159 cm^3
• 极化性: 35.617935 Å^3
• 极化表面积: 78.09 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: 0.9
• LOG S: -1.4
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4