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

• ChemBase编号: 482988
• 分子式: C15H11F3N4O
• 平均质量: 320.2692496
• 单一同位素质量: 320.08849565
• SMILES: c1(c2cn(c(=O)cc2)C)n(ncn1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cn1cc(ccc1=O)c1ncnn1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H11F3N4O/c1-21-8-10(2-7-13(21)23)14-19-9-20-22(14)12-5-3-11(4-6-12)15(16,17)18/h2-9H,1H3
• InChIKey: GCRFECWGCDQXMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4111285
• LogD (pH = 7.4): 2.4111288
• Log P: 2.4111288
• 摩尔折射率: 80.3057 cm^3
• 极化性: 28.734413 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.26
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3