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

• ChemBase编号: 620320
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C20H28N4O3/c1-13(2)24(12-15-5-8-19(25)22-15)11-14-10-21-23-20(14)17-7-6-16(26-3)9-18(17)27-4/h6-7,9-10,13,15H,5,8,11-12H2,1-4H3,(H,21,23)(H,22,25)
• InChIKey: WHAKDZZVNZNLAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1546237
• LogD (pH = 7.4): 0.4629171
• Log P: 2.0185754
• 摩尔折射率: 105.1052 cm^3
• 极化性: 41.69721 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 1.54
• LOG S: -0.66
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5