N-benzyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzene-1-sulfonamide

• ChemBase编号: 418835
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: S(=O)(=O)(NCc1ccccc1)c1ccc(c2nc3c([nH]2)CCNC3)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)c1nc2c([nH]1)CCNC2)NCc1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c24-26(25,21-12-14-4-2-1-3-5-14)16-8-6-15(7-9-16)19-22-17-10-11-20-13-18(17)23-19/h1-9,20-21H,10-13H2,(H,22,23)
• InChIKey: UWIYAWWULNGORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzene-1-sulfonamide
• IUPAC传统名: N-benzyl-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzenesulfonamide
• 别名: N-benzyl-4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)benzenesulfonamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.05
• LOG S: -2.63
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.75554025
• LogD (pH = 7.4): 0.97006404
• Log P: 1.7124969
• 摩尔折射率: 111.8049 cm^3
• 极化性: 40.35174 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.0506115
• 质子受体: 4