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

• ChemBase编号: 394358
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(n(nc(n1)CCc1ccccc1)CC(F)(F)F)CN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1Cc1nc(nn1CC(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)12-24-15(11-23-10-4-7-16(23)25)21-14(22-24)9-8-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
• InChIKey: XRFMIYOBKUUOKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9511905
• LogD (pH = 7.4): 2.9512167
• Log P: 2.951217
• 摩尔折射率: 98.5691 cm^3
• 极化性: 31.980185 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7