1-(2,2-dimethylpropyl)-4-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)pyrrolidin-2-one

• ChemBase编号: 832501
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(ncc(c1)CNC1CC(=O)N(CC(C)(C)C)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)14-23-13-16(9-19(23)25)21-10-15-11-22-24(12-15)17-7-5-6-8-18(17)26-4/h5-8,11-12,16,21H,9-10,13-14H2,1-4H3
• InChIKey: VZQRHJBPZVLVNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.12533742
• LogD (pH = 7.4): 1.6084034
• Log P: 2.3256936
• 摩尔折射率: 102.374 cm^3
• 极化性: 40.346844 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.86
• LOG S: -2.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5