2-[5-(5-chloro-2-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 544618
• 分子式: C14H18ClN3O2S
• 平均质量: 327.82962
• 单一同位素质量: 327.08082551
• SMILES: c1(nc(nn1CCO)CCSC)c1c(ccc(c1)Cl)OC
• Canonical SMILES: OCCn1nc(nc1c1cc(Cl)ccc1OC)CCSC
• InChI: InChI=1S/C14H18ClN3O2S/c1-20-12-4-3-10(15)9-11(12)14-16-13(5-8-21-2)17-18(14)6-7-19/h3-4,9,19H,5-8H2,1-2H3
• InChIKey: OVKFDQMDTRVSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-chloro-2-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5-chloro-2-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{5-(5-chloro-2-methoxyphenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8845956
• LogD (pH = 7.4): 2.8846216
• Log P: 2.884622
• 摩尔折射率: 108.503 cm^3
• 极化性: 33.653732 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.89
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7