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

• ChemBase编号: 445548
• 分子式: C10H16N6OS
• 平均质量: 268.33864
• 单一同位素质量: 268.11063016
• SMILES: c1(c2n[nH]nc2C)nc(nn1CCO)CCSC
• Canonical SMILES: CSCCc1nn(c(n1)c1n[nH]nc1C)CCO
• InChI: InChI=1S/C10H16N6OS/c1-7-9(13-15-12-7)10-11-8(3-6-18-2)14-16(10)4-5-17/h17H,3-6H2,1-2H3,(H,12,13,15)
• InChIKey: QNRHDQLQZFJOAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.837773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69471455
• LogD (pH = 7.4): 0.6932
• Log P: 0.6947375
• 摩尔折射率: 94.0705 cm^3
• 极化性: 26.99873 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.48
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6