5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 567267
• 分子式: C14H12FN5O
• 平均质量: 285.2763832
• 单一同位素质量: 285.10258825
• SMILES: c1(c2c(=O)[nH]c(nc2)C)n(nc(n1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C14H12FN5O/c1-8-16-7-12(14(21)18-8)13-17-9(2)19-20(13)11-5-3-10(15)4-6-11/h3-7H,1-2H3,(H,16,18,21)
• InChIKey: ATYASQGGRNTCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.814146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9926256
• LogD (pH = 7.4): 1.977837
• Log P: 1.9928191
• 摩尔折射率: 75.6556 cm^3
• 极化性: 28.224396 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2