5-{[1-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 570274
• 分子式: C14H11F2N5O2
• 平均质量: 319.2662464
• 单一同位素质量: 319.08808106
• SMILES: n1(c(=O)c(c[nH]c1=O)Cc1n(ncn1)c1cc(c(cc1)F)F)C
• Canonical SMILES: Fc1ccc(cc1F)n1ncnc1Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C14H11F2N5O2/c1-20-13(22)8(6-17-14(20)23)4-12-18-7-19-21(12)9-2-3-10(15)11(16)5-9/h2-3,5-7H,4H2,1H3,(H,17,23)
• InChIKey: XKFQQWNASKYQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{[1-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.646286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89258647
• LogD (pH = 7.4): 0.8923776
• Log P: 0.89262146
• 摩尔折射率: 77.3131 cm^3
• 极化性: 28.54207 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.97
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 3