ethyl 5-{[4-(4-acetylphenyl)piperazin-1-yl]methyl}-1-(2-chlorophenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 632853
• 分子式: C25H27ClN4O3
• 平均质量: 466.95988
• 单一同位素质量: 466.17716842
• SMILES: c1(n(ncc1C(=O)OCC)c1c(Cl)cccc1)CN1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCN(CC1)c1ccc(cc1)C(=O)C)c1ccccc1Cl
• InChI: InChI=1S/C25H27ClN4O3/c1-3-33-25(32)21-16-27-30(23-7-5-4-6-22(23)26)24(21)17-28-12-14-29(15-13-28)20-10-8-19(9-11-20)18(2)31/h4-11,16H,3,12-15,17H2,1-2H3
• InChIKey: DLFZVMPNIDEBPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-(4-acetylphenyl)piperazin-1-yl]methyl}-1-(2-chlorophenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[4-(4-acetylphenyl)piperazin-1-yl]methyl}-1-(2-chlorophenyl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[4-(4-acetylphenyl)-1-piperazinyl]methyl}-1-(2-chlorophenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0990148
• LogD (pH = 7.4): 4.179549
• Log P: 4.1806793
• 摩尔折射率: 131.37 cm^3
• 极化性: 50.024906 Å^3
• 极化表面积: 67.67 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: 6
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.99
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6