5-{3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 740191
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c1(nc(nn1c1ccc(OC(F)(F)F)cc1)C1CC1)c1c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1c1nc(nn1c1ccc(cc1)OC(F)(F)F)C1CC1
• InChI: InChI=1S/C18H15F3N4O2/c1-10-8-15(26)14(9-22-10)17-23-16(11-2-3-11)24-25(17)12-4-6-13(7-5-12)27-18(19,20)21/h4-9,11H,2-3H2,1H3,(H,22,26)
• InChIKey: JXQKIZHMDIAEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-{5-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl}-2-methyl-1H-pyridin-4-one
• 别名: 5-{3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}-2-methylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.450497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8602796
• LogD (pH = 7.4): 4.860276
• Log P: 4.86028
• 摩尔折射率: 89.9945 cm^3
• 极化性: 34.168026 Å^3
• 极化表面积: 69.04 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: 2.46
• LOG S: -3.04
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5