1-ethyl-4-[({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 700825
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H29FN4O/c1-4-29-15-19(13-24(29)31)14-28(3)16-21-17-30(23-11-5-18(2)6-12-23)27-25(21)20-7-9-22(26)10-8-20/h5-12,17,19H,4,13-16H2,1-3H3
• InChIKey: MPTLJRKEEAKIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8911142
• LogD (pH = 7.4): 2.3823261
• Log P: 4.1789627
• 摩尔折射率: 122.9276 cm^3
• 极化性: 48.3608 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6