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

• ChemBase编号: 330563
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CC1N(Cc2c(OCC)cccc2)CCNC1=O
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H33N5O3/c1-5-28-17(4)19(16(3)26-28)14-25-22(29)13-20-23(30)24-11-12-27(20)15-18-9-7-8-10-21(18)31-6-2/h7-10,20H,5-6,11-15H2,1-4H3,(H,24,30)(H,25,29)
• InChIKey: UCGCSSLIUWFWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-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: 13.883764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44058165
• LogD (pH = 7.4): 1.0057077
• Log P: 1.0207295
• 摩尔折射率: 131.901 cm^3
• 极化性: 46.16657 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.03
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6