5-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 522884
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(C(C)C)CC1CCC(=O)N1)c1ccccc1C
• InChI: InChI=1S/C26H31FN4O2/c1-17(2)30(16-21-10-12-25(32)28-21)14-20-15-31(23-8-6-5-7-18(23)3)29-26(20)19-9-11-24(33-4)22(27)13-19/h5-9,11,13,15,17,21H,10,12,14,16H2,1-4H3,(H,28,32)
• InChIKey: NYNYMGFHNZRMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.920194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4708309
• LogD (pH = 7.4): 3.1111512
• Log P: 4.6140046
• 摩尔折射率: 128.5739 cm^3
• 极化性: 50.866352 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 4.57
• LOG S: -3.64
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6