5-{2-[1-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol

• ChemBase编号: 675778
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: n1(c(ncn1)CCc1c(nc(nc1C)O)C)c1c(Cl)cccc1
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCc1ncnn1c1ccccc1Cl
• InChI: InChI=1S/C16H16ClN5O/c1-10-12(11(2)21-16(23)20-10)7-8-15-18-9-19-22(15)14-6-4-3-5-13(14)17/h3-6,9H,7-8H2,1-2H3,(H,20,21,23)
• InChIKey: UWYYLKKTPCVLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[1-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol
• IUPAC传统名: 5-{2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl}-4,6-dimethylpyrimidin-2-ol
• 别名: 5-{2-[1-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 14.240592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0926723
• LogD (pH = 7.4): 3.093009
• Log P: 3.0930133
• 摩尔折射率: 89.9364 cm^3
• 极化性: 33.888474 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.72
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4