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

• ChemBase编号: 413499
• 分子式: C25H27ClN4O2
• 平均质量: 450.96048
• 单一同位素质量: 450.1822538
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCC1CN(C(=O)C1)C1CC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCC1CN(C(=O)C1)C1CC1
• InChI: InChI=1S/C25H27ClN4O2/c1-32-21-10-8-20(9-11-21)30-16-18(25(28-30)22-4-2-3-5-23(22)26)14-27-13-17-12-24(31)29(15-17)19-6-7-19/h2-5,8-11,16-17,19,27H,6-7,12-15H2,1H3
• InChIKey: PALJNJMRWZIZIU-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-cyclopropylpyrrolidin-2-one
• IUPAC传统名: 4-[({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}amino)methyl]-1-cyclopropylpyrrolidin-2-one
• 别名: 4-[({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1-cyclopropyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49776495
• LogD (pH = 7.4): 1.4353528
• Log P: 3.6949215
• 摩尔折射率: 126.1059 cm^3
• 极化性: 50.602253 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: 2.92
• LOG S: -4.81
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7