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

• ChemBase编号: 592802
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: n1c(nn(c1CCN1C(=O)CCC1)CC(F)(F)F)c1ccncc1
• Canonical SMILES: O=C1CCCN1CCc1nc(nn1CC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C15H16F3N5O/c16-15(17,18)10-23-12(5-9-22-8-1-2-13(22)24)20-14(21-23)11-3-6-19-7-4-11/h3-4,6-7H,1-2,5,8-10H2
• InChIKey: SZDKKXVRYALCFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5240625
• LogD (pH = 7.4): 1.5251988
• Log P: 1.5252134
• 摩尔折射率: 102.5754 cm^3
• 极化性: 30.114515 Å^3
• 极化表面积: 63.91 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: 1.57
• LOG S: -3.02
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6