5-[3-(4-methylbenzenesulfonyl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 636009
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H19N3O5S/c1-11-2-4-12(5-3-11)26(24,25)7-6-16(21)20-9-14-13(18-10-19-14)8-15(20)17(22)23/h2-5,10,15H,6-9H2,1H3,(H,18,19)(H,22,23)
• InChIKey: QQRPNVVEONXPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methylbenzenesulfonyl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-(4-methylbenzenesulfonyl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{3-[(4-methylphenyl)sulfonyl]propanoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9657183
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4448445
• LogD (pH = 7.4): -2.6656096
• Log P: -1.3706465
• 摩尔折射率: 93.592 cm^3
• 极化性: 36.631058 Å^3
• 极化表面积: 120.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.24
• 极化表面积: 120.43 Å^2
• 可自由旋转的化学键: 5