4-[({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 493137
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCC1CN(C(=O)C1)CC)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCC1CN(C(=O)C1)CC
• InChI: InChI=1S/C24H27ClN4O2/c1-3-28-15-17(12-23(28)30)13-26-14-18-16-29(19-8-10-20(31-2)11-9-19)27-24(18)21-6-4-5-7-22(21)25/h4-11,16-17,26H,3,12-15H2,1-2H3
• InChIKey: PWHAQUIZWCEPMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38900754
• LogD (pH = 7.4): 1.3265885
• Log P: 3.586165
• 摩尔折射率: 123.6433 cm^3
• 极化性: 49.491417 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: 4.19
• LOG S: -4.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6