3-[1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 767137
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c1(c2n(nc(n2)C)c2c(F)cccc2)c(=O)n(c(c(c1)C)C)C
• Canonical SMILES: Cc1nn(c(n1)c1cc(C)c(n(c1=O)C)C)c1ccccc1F
• InChI: InChI=1S/C17H17FN4O/c1-10-9-13(17(23)21(4)11(10)2)16-19-12(3)20-22(16)15-8-6-5-7-14(15)18/h5-9H,1-4H3
• InChIKey: YUOWIIUCRXPTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1,5,6-trimethylpyridin-2-one
• 别名: 3-[1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,5,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.021264
• LogD (pH = 7.4): 3.0212646
• Log P: 3.0212646
• 摩尔折射率: 89.349 cm^3
• 极化性: 32.751034 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.98
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2