2-{5-[1-(4-chlorophenyl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 522599
• 分子式: C15H20ClN3OS
• 平均质量: 325.8568
• 单一同位素质量: 325.10156096
• SMILES: c1(nc(nn1CCO)CCSC)C(c1ccc(cc1)Cl)C
• Canonical SMILES: OCCn1nc(nc1C(c1ccc(cc1)Cl)C)CCSC
• InChI: InChI=1S/C15H20ClN3OS/c1-11(12-3-5-13(16)6-4-12)15-17-14(7-10-21-2)18-19(15)8-9-20/h3-6,11,20H,7-10H2,1-2H3
• InChIKey: OVTXDEMXOBMIJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5799453
• LogD (pH = 7.4): 3.580143
• Log P: 3.5801454
• 摩尔折射率: 100.6753 cm^3
• 极化性: 34.05025 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.8
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7