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

• ChemBase编号: 514278
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: n1(nc(c(c1)CN(CC1CN(C(=O)C1)CC)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)C
• InChI: InChI=1S/C26H31FN4O2/c1-5-30-15-19(12-25(30)32)14-29(3)16-21-17-31(23-9-7-6-8-18(23)2)28-26(21)20-10-11-24(33-4)22(27)13-20/h6-11,13,17,19H,5,12,14-16H2,1-4H3
• InChIKey: SBBIRZKKPJLVBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7336818
• LogD (pH = 7.4): 2.225246
• Log P: 4.0212917
• 摩尔折射率: 129.3908 cm^3
• 极化性: 50.866356 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.51
• LOG S: -3.92
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6