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

• ChemBase编号: 673567
• 分子式: C15H16ClN3OS
• 平均质量: 321.82504
• 单一同位素质量: 321.07026083
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3OS/c1-21-9-14(20)19-7-6-12-13(8-19)18-15(17-12)10-2-4-11(16)5-3-10/h2-5H,6-9H2,1H3,(H,17,18)
• InChIKey: STYILXGOHKGCDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.736879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8427336
• LogD (pH = 7.4): 2.0740993
• Log P: 2.0781164
• 摩尔折射率: 96.9886 cm^3
• 极化性: 33.861645 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.56
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3