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

• ChemBase编号: 828055
• 分子式: C11H21N3OS
• 平均质量: 243.36894
• 单一同位素质量: 243.14053331
• SMILES: n1(c(nc(n1)CCSC)CCO)C(C)(C)C
• Canonical SMILES: CSCCc1nn(c(n1)CCO)C(C)(C)C
• InChI: InChI=1S/C11H21N3OS/c1-11(2,3)14-10(5-7-15)12-9(13-14)6-8-16-4/h15H,5-8H2,1-4H3
• InChIKey: LKIAYUGWGWTHPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.644397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6683897
• LogD (pH = 7.4): 1.6686704
• Log P: 1.668674
• 摩尔折射率: 80.489 cm^3
• 极化性: 26.274343 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.92
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6