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

• ChemBase编号: 338337
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(n(nc(n1)C1CC1)c1cc(F)ccc1)Cc1c(=O)[nH]c(nc1C)CC
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)Cc1nc(nn1c1cccc(c1)F)C1CC1
• InChI: InChI=1S/C19H20FN5O/c1-3-16-21-11(2)15(19(26)22-16)10-17-23-18(12-7-8-12)24-25(17)14-6-4-5-13(20)9-14/h4-6,9,12H,3,7-8,10H2,1-2H3,(H,21,22,26)
• InChIKey: RMOSXDSYRJEUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-cyclopropyl-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-2-ethyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{[5-cyclopropyl-2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl}-2-ethyl-6-methyl-3H-pyrimidin-4-one
• 别名: 5-{[3-cyclopropyl-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-2-ethyl-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.9407215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1840544
• LogD (pH = 7.4): 3.1729696
• Log P: 3.184222
• 摩尔折射率: 98.05 cm^3
• 极化性: 36.607246 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5