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

• ChemBase编号: 647752
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: S(=O)(=O)(c1ccc(C2c3nc[nH]c3CCN2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H16N4O2S/c1-14-20(18,19)10-4-2-9(3-5-10)12-13-11(6-7-15-12)16-8-17-13/h2-5,8,12,14-15H,6-7H2,1H3,(H,16,17)
• InChIKey: AFTWTMVCJAUFKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.171128
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5070107
• LogD (pH = 7.4): -0.22320643
• Log P: -0.008079083
• 摩尔折射率: 76.4486 cm^3
• 极化性: 30.105618 Å^3
• 极化表面积: 86.88 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: 3
• Log P: -0.47
• LOG S: 0.08
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2