N-benzyl-4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonamide

• ChemBase编号: 445117
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: S(=O)(=O)(N1C(c2c([nH]cn2)CC1)c1ccncc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCc2c(C1c1ccncc1)nc[nH]2)NCc1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c24-26(25,22-12-14-4-2-1-3-5-14)23-11-8-16-17(21-13-20-16)18(23)15-6-9-19-10-7-15/h1-7,9-10,13,18,22H,8,11-12H2,(H,20,21)
• InChIKey: DUQDWHXLJJGDSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.41741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.005833431
• LogD (pH = 7.4): 0.5287941
• Log P: 0.5416175
• 摩尔折射率: 98.688 cm^3
• 极化性: 38.90044 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -0.16
• LOG S: -1.77
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3