5-(4-ethanesulfonamidobenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 583119
• 分子式: C16H18N4O5S
• 平均质量: 378.40292
• 单一同位素质量: 378.0997907
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)c1ccc(NS(=O)(=O)CC)cc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C16H18N4O5S/c1-2-26(24,25)19-11-5-3-10(4-6-11)15(21)20-8-13-12(17-9-18-13)7-14(20)16(22)23/h3-6,9,14,19H,2,7-8H2,1H3,(H,17,18)(H,22,23)
• InChIKey: XKLORQKUKFAFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethanesulfonamidobenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(4-ethanesulfonamidobenzoyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{4-[(ethylsulfonyl)amino]benzoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0939205
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.123442
• LogD (pH = 7.4): -3.3510454
• Log P: -2.0485802
• 摩尔折射率: 92.658 cm^3
• 极化性: 35.861572 Å^3
• 极化表面积: 132.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.91
• LOG S: -2.49
• 极化表面积: 132.46 Å^2
• 可自由旋转的化学键: 4