1-{1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 414359
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)C(N1C(=O)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1C(N1CCCC1=O)C)C
• InChI: InChI=1S/C15H17FN4O/c1-10(19-9-3-4-14(19)21)15-17-11(2)18-20(15)13-7-5-12(16)6-8-13/h5-8,10H,3-4,9H2,1-2H3
• InChIKey: UNKVLOSZKRXTLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.100679
• LogD (pH = 7.4): 2.1006923
• Log P: 2.1006925
• 摩尔折射率: 77.9647 cm^3
• 极化性: 29.48804 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.44
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3