4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 582882
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1ccc(S(=O)(=O)N)cc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H16N6O3S/c17-26(24,25)12-3-1-10(2-4-12)16(23)22-6-5-13-14(9-22)21-15(20-13)11-7-18-19-8-11/h1-4,7-8H,5-6,9H2,(H,18,19)(H,20,21)(H2,17,24,25)
• InChIKey: LBDZNSSYMLYHMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.91358
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.48477134
• LogD (pH = 7.4): -0.3778727
• Log P: -0.3751136
• 摩尔折射率: 106.2194 cm^3
• 极化性: 36.781822 Å^3
• 极化表面积: 137.83 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: 5
• 质子供体: 3
• Log P: -0.94
• LOG S: -2.42
• 极化表面积: 137.83 Å^2
• 可自由旋转的化学键: 3