1-[3-tert-butyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-1-ol

• ChemBase编号: 652720
• 分子式: C13H25N3O2
• 平均质量: 255.3565
• 单一同位素质量: 255.19467706
• SMILES: n1c(n(nc1C(C)(C)C)CCO)C(CC(C)C)O
• Canonical SMILES: OCCn1nc(nc1C(CC(C)C)O)C(C)(C)C
• InChI: InChI=1S/C13H25N3O2/c1-9(2)8-10(18)11-14-12(13(3,4)5)15-16(11)6-7-17/h9-10,17-18H,6-8H2,1-5H3
• InChIKey: LAAVQMLEPCDLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-tert-butyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol
• 别名: 1-[3-tert-butyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 13.403736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4201753
• LogD (pH = 7.4): 2.4201853
• Log P: 2.4201858
• 摩尔折射率: 83.065 cm^3
• 极化性: 27.5996 Å^3
• 极化表面积: 71.17 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.1
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 6