2-{[(2-chlorophenyl)methyl]sulfanyl}-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 331209
• 分子式: C15H16ClN3OS
• 平均质量: 321.82504
• 单一同位素质量: 321.07026083
• SMILES: c12c([nH]cn1)CCN(C2)C(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H16ClN3OS/c16-12-4-2-1-3-11(12)8-21-9-15(20)19-6-5-13-14(7-19)18-10-17-13/h1-4,10H,5-9H2,(H,17,18)
• InChIKey: ZAGNTINAZNXFOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.142739
• LogD (pH = 7.4): 1.6573703
• Log P: 1.6740414
• 摩尔折射率: 86.5488 cm^3
• 极化性: 33.20501 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.57
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4