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

• ChemBase编号: 844814
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(C(C)C)CC1CCC(=O)N1)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-18(2)28(17-21-12-13-24(30)26-21)15-20-16-29(22-9-5-4-6-10-22)27-25(20)19-8-7-11-23(14-19)31-3/h4-11,14,16,18,21H,12-13,15,17H2,1-3H3,(H,26,30)
• InChIKey: WKCSYMPWPSZTMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.277926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8146966
• LogD (pH = 7.4): 2.4550195
• Log P: 3.9578812
• 摩尔折射率: 123.3163 cm^3
• 极化性: 49.49975 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: 4.02
• LOG S: -2.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6