2-(3-methoxyphenyl)-N,N-dimethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonamide

• ChemBase编号: 672237
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1cc(OC)ccc1)N(C)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H20N4O3S/c1-18(2)23(20,21)19-8-7-13-14(10-19)17-15(16-13)11-5-4-6-12(9-11)22-3/h4-6,9H,7-8,10H2,1-3H3,(H,16,17)
• InChIKey: RFKLFGNDMNXKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N,N-dimethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N,N-dimethyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonamide
• 别名: 2-(3-methoxyphenyl)-N,N-dimethyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.665995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.019655103
• LogD (pH = 7.4): 0.18571754
• Log P: 0.18916248
• 摩尔折射率: 98.3359 cm^3
• 极化性: 35.249653 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.28
• LOG S: -3.2
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2