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

• ChemBase编号: 723477
• 分子式: C12H20N6OS
• 平均质量: 296.3918
• 单一同位素质量: 296.14193029
• SMILES: n1c(n(nc1CCSC)CCO)CCc1n(cnn1)C
• Canonical SMILES: OCCn1nc(nc1CCc1nncn1C)CCSC
• InChI: InChI=1S/C12H20N6OS/c1-17-9-13-15-12(17)4-3-11-14-10(5-8-20-2)16-18(11)6-7-19/h9,19H,3-8H2,1-2H3
• InChIKey: VLYRBDUFAYSFID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19674985
• LogD (pH = 7.4): -0.19543755
• Log P: -0.1954208
• 摩尔折射率: 93.3901 cm^3
• 极化性: 29.85787 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.12
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 8