5-{[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 515993
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: c1(c(=O)[nH]c(nc1C)C)Cc1n(nc(n1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1Cc1c(C)nc([nH]c1=O)C)C
• InChI: InChI=1S/C16H16FN5O/c1-9-14(16(23)20-10(2)18-9)8-15-19-11(3)21-22(15)13-6-4-12(17)5-7-13/h4-7H,8H2,1-3H3,(H,18,20,23)
• InChIKey: GUQHGZLIKSWXQN-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]methyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.97005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8198885
• LogD (pH = 7.4): 1.8095266
• Log P: 1.8200549
• 摩尔折射率: 86.0239 cm^3
• 极化性: 31.819323 Å^3
• 极化表面积: 72.17 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: 1.48
• LOG S: -2.75
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3