4-[2-(2-fluorophenyl)ethyl]-3-(1-methyl-5-oxopyrrolidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 574480
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)C)CCc1c(F)cccc1
• Canonical SMILES: O=C1CC(CN1C)c1n[nH]c(=O)n1CCc1ccccc1F
• InChI: InChI=1S/C15H17FN4O2/c1-19-9-11(8-13(19)21)14-17-18-15(22)20(14)7-6-10-4-2-3-5-12(10)16/h2-5,11H,6-9H2,1H3,(H,18,22)
• InChIKey: VUWFHLAVRLWNJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.763419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0656965
• LogD (pH = 7.4): 1.063983
• Log P: 1.0657184
• 摩尔折射率: 78.2431 cm^3
• 极化性: 29.474907 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.11
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4