4-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 820823
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: N1(C(=O)CC(C1)NCc1c(n(nc1)CCC)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCCn1ncc(c1C)CNC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O/c1-3-8-27-14(2)16(11-25-27)10-24-17-9-19(28)26(13-17)12-15-6-4-5-7-18(15)20(21,22)23/h4-7,11,17,24H,3,8-10,12-13H2,1-2H3
• InChIKey: XPGQGHOSZSYGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-{[(5-methyl-1-propylpyrazol-4-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35646537
• LogD (pH = 7.4): 2.0901353
• Log P: 2.8843157
• 摩尔折射率: 113.3188 cm^3
• 极化性: 38.01966 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5