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

• ChemBase编号: 480989
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(nc(nn1CC(F)(F)F)c1oc(cc1)C)C(N1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1C(c1nc(nn1CC(F)(F)F)c1ccc(o1)C)C
• InChI: InChI=1S/C15H17F3N4O2/c1-9-5-6-11(24-9)13-19-14(22(20-13)8-15(16,17)18)10(2)21-7-3-4-12(21)23/h5-6,10H,3-4,7-8H2,1-2H3
• InChIKey: DPDZKLRGIQGRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(5-methylfuran-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[5-(5-methylfuran-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{1-[3-(5-methyl-2-furyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.304816
• LogD (pH = 7.4): 2.304817
• Log P: 2.304817
• 摩尔折射率: 102.0674 cm^3
• 极化性: 29.734362 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5