5-{2-[(4-chlorophenyl)sulfanyl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 827667
• 分子式: C15H14ClN3O3S
• 平均质量: 351.80796
• 单一同位素质量: 351.04444
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CSc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H14ClN3O3S/c16-9-1-3-10(4-2-9)23-7-12(20)19-6-5-11-13(18-8-17-11)14(19)15(21)22/h1-4,8,14H,5-7H2,(H,17,18)(H,21,22)
• InChIKey: FCSCJCDGBYEIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4-chlorophenyl)sulfanyl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{2-[(4-chlorophenyl)sulfanyl]acetyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[(4-chlorophenyl)thio]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9925947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.034051303
• LogD (pH = 7.4): -1.2144594
• Log P: 0.17394014
• 摩尔折射率: 87.7923 cm^3
• 极化性: 33.777905 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.23
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4