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

• ChemBase编号: 681412
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: n1(c(nc(n1)C)C1CN(C(=O)C1)Cc1c(OC)cccc1)CC(F)(F)F
• Canonical SMILES: COc1ccccc1CN1CC(CC1=O)c1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C17H19F3N4O2/c1-11-21-16(24(22-11)10-17(18,19)20)13-7-15(25)23(9-13)8-12-5-3-4-6-14(12)26-2/h3-6,13H,7-10H2,1-2H3
• InChIKey: JXUAVGVJQBBYJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.13901
• LogD (pH = 7.4): 2.1390655
• Log P: 2.1390662
• 摩尔折射率: 100.3233 cm^3
• 极化性: 32.797077 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: 1.79
• LOG S: -3.41
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6