4-[1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 508070
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: n1(c(nc(n1)C)C1CN(C(=O)C1)Cc1ncccc1)c1c(F)cccc1
• Canonical SMILES: Cc1nn(c(n1)C1CC(=O)N(C1)Cc1ccccn1)c1ccccc1F
• InChI: InChI=1S/C19H18FN5O/c1-13-22-19(25(23-13)17-8-3-2-7-16(17)20)14-10-18(26)24(11-14)12-15-6-4-5-9-21-15/h2-9,14H,10-12H2,1H3
• InChIKey: PWIXPTDVDYIMBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.094015
• LogD (pH = 7.4): 2.1116006
• Log P: 2.1118298
• 摩尔折射率: 95.4056 cm^3
• 极化性: 36.337795 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.59
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4