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

• ChemBase编号: 826389
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)C
• InChI: InChI=1S/C25H29FN4O/c1-4-29-15-19(12-24(29)31)14-28(3)16-21-17-30(23-10-5-7-18(2)11-23)27-25(21)20-8-6-9-22(26)13-20/h5-11,13,17,19H,4,12,14-16H2,1-3H3
• InChIKey: JHWQMNBODWCIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[{[3-(3-fluorophenyl)-1-(3-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): 0.8913872
• LogD (pH = 7.4): 2.3829992
• Log P: 4.1789627
• 摩尔折射率: 122.9276 cm^3
• 极化性: 48.365646 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: -4.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6