5-{3-[(2-methoxyphenyl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 778592
• 分子式: C18H17F3N4O2
• 平均质量: 378.3483896
• 单一同位素质量: 378.13036046
• SMILES: n1(c(c2cn(c(=O)cc2)C)nc(n1)Cc1c(OC)cccc1)CC(F)(F)F
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)c1ccc(=O)n(c1)C)CC(F)(F)F
• InChI: InChI=1S/C18H17F3N4O2/c1-24-10-13(7-8-16(24)26)17-22-15(23-25(17)11-18(19,20)21)9-12-5-3-4-6-14(12)27-2/h3-8,10H,9,11H2,1-2H3
• InChIKey: GHMQIMGXYVQPSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.289347
• LogD (pH = 7.4): 3.2893481
• Log P: 3.2893481
• 摩尔折射率: 106.1333 cm^3
• 极化性: 34.173454 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 6