2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 385678
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CC1N(Cc2cc(c(cc2)OC)OC)CCNC1=O
• Canonical SMILES: COc1ccc(cc1OC)CN1CCNC(=O)C1CC(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H33N5O4/c1-6-28-16(3)18(15(2)26-28)13-25-22(29)12-19-23(30)24-9-10-27(19)14-17-7-8-20(31-4)21(11-17)32-5/h7-8,11,19H,6,9-10,12-14H2,1-5H3,(H,24,30)(H,25,29)
• InChIKey: DJALWZCCUPUXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.619351
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.01852033
• LogD (pH = 7.4): 0.4950855
• Log P: 0.50625026
• 摩尔折射率: 133.6156 cm^3
• 极化性: 46.862022 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.41
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6