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

• ChemBase编号: 620131
• 分子式: C16H16ClN3O3S
• 平均质量: 365.83454
• 单一同位素质量: 365.06009007
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H16ClN3O3S/c17-11-4-2-1-3-10(11)7-24-8-15(21)20-6-13-12(18-9-19-13)5-14(20)16(22)23/h1-4,9,14H,5-8H2,(H,18,19)(H,22,23)
• InChIKey: MNJCSJYHRJLHRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.449415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.008096701
• LogD (pH = 7.4): -1.2319604
• Log P: 0.069212444
• 摩尔折射率: 92.3787 cm^3
• 极化性: 35.62886 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5