1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 569484
• 分子式: C16H18ClN3OS
• 平均质量: 335.85162
• 单一同位素质量: 335.08591089
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)CCSC)C2
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3OS/c1-22-9-7-15(21)20-8-6-13-14(10-20)19-16(18-13)11-2-4-12(17)5-3-11/h2-5H,6-10H2,1H3,(H,18,19)
• InChIKey: QVTATFIASIVLQV-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]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one
• 别名: 2-(4-chlorophenyl)-5-[3-(methylthio)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2872982
• LogD (pH = 7.4): 2.518668
• Log P: 2.5226853
• 摩尔折射率: 101.5896 cm^3
• 极化性: 35.69829 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: 2.54
• LOG S: -3.82
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4