1-[1-butyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylpropan-1-ol

• ChemBase编号: 849758
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: n1c(n(nc1c1ccncc1)CCCC)C(C(C)C)O
• Canonical SMILES: CCCCn1nc(nc1C(C(C)C)O)c1ccncc1
• InChI: InChI=1S/C15H22N4O/c1-4-5-10-19-15(13(20)11(2)3)17-14(18-19)12-6-8-16-9-7-12/h6-9,11,13,20H,4-5,10H2,1-3H3
• InChIKey: HUWZREFIRCSHOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.195915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8609998
• LogD (pH = 7.4): 2.8621058
• Log P: 2.8621206
• 摩尔折射率: 100.8957 cm^3
• 极化性: 30.90029 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 2.6
• LOG S: -3.42
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6