6-{2-[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 473314
• 分子式: C15H13ClFN5O
• 平均质量: 333.7480232
• 单一同位素质量: 333.07926596
• SMILES: n1nn(cc1c1cc(c(cc1)F)Cl)CCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCn2nnc(c2)c2ccc(c(c2)Cl)F)nc(n1)C
• InChI: InChI=1S/C15H13ClFN5O/c1-9-18-11(7-15(23)19-9)4-5-22-8-14(20-21-22)10-2-3-13(17)12(16)6-10/h2-3,6-8H,4-5H2,1H3,(H,18,19,23)
• InChIKey: YLNYORLUQJRWLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.687745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5719333
• LogD (pH = 7.4): 3.5719705
• Log P: 3.5719733
• 摩尔折射率: 95.4767 cm^3
• 极化性: 32.51888 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: 1.11
• LOG S: -2.58
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4