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

• ChemBase编号: 758228
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O/c1-13(2)24(12-18-7-8-19(25)22-18)11-17-10-21-23-20(17)16-6-5-14(3)15(4)9-16/h5-6,9-10,13,18H,7-8,11-12H2,1-4H3,(H,21,23)(H,22,25)
• InChIKey: PIZUUTFIJZJKPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1848351
• LogD (pH = 7.4): 1.8001835
• Log P: 3.360761
• 摩尔折射率: 102.2612 cm^3
• 极化性: 40.215485 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -1.58
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5