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

• ChemBase编号: 663675
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: n1(c(nc(n1)CC(C)C)CN1C(=O)CCC1)c1cc(ccc1F)F
• Canonical SMILES: CC(Cc1nn(c(n1)CN1CCCC1=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C17H20F2N4O/c1-11(2)8-15-20-16(10-22-7-3-4-17(22)24)23(21-15)14-9-12(18)5-6-13(14)19/h5-6,9,11H,3-4,7-8,10H2,1-2H3
• InChIKey: UVGHXZUARHPGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[2-(2,5-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[1-(2,5-difluorophenyl)-3-isobutyl-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): 3.1002953
• LogD (pH = 7.4): 3.1003072
• Log P: 3.1003072
• 摩尔折射率: 87.4637 cm^3
• 极化性: 32.887985 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5