4-chloro-2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol

• ChemBase编号: 816659
• 分子式: C16H20ClN3OS
• 平均质量: 337.8675
• 单一同位素质量: 337.10156096
• SMILES: c12C(N(Cc3c(ccc(c3)Cl)O)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C16H20ClN3OS/c1-22-7-5-14-16-13(18-10-19-16)4-6-20(14)9-11-8-12(17)2-3-15(11)21/h2-3,8,10,14,21H,4-7,9H2,1H3,(H,18,19)
• InChIKey: NEAJHXCBUHKAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol
• IUPAC传统名: 4-chloro-2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol
• 别名: 4-chloro-2-({4-[2-(methylthio)ethyl]-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.281537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3103137
• LogD (pH = 7.4): 2.5045643
• Log P: 2.520367
• 摩尔折射率: 93.3117 cm^3
• 极化性: 35.86532 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.04
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5