2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-4-oxo-4-[4-(propan-2-yl)phenyl]butanoic acid

• ChemBase编号: 74632
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: N1(c2ccccc2)C(=O)C(C(CC(=O)c2ccc(cc2)C(C)C)C(=O)O)C(=N1)C
• Canonical SMILES: CC(c1ccc(cc1)C(=O)CC(C1C(=NN(C1=O)c1ccccc1)C)C(=O)O)C
• InChI: InChI=1S/C23H24N2O4/c1-14(2)16-9-11-17(12-10-16)20(26)13-19(23(28)29)21-15(3)24-25(22(21)27)18-7-5-4-6-8-18/h4-12,14,19,21H,13H2,1-3H3,(H,28,29)
• InChIKey: BYVMCUXQCMJSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-4-oxo-4-[4-(propan-2-yl)phenyl]butanoic acid
• IUPAC传统名: 4-(4-isopropylphenyl)-2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-4-oxobutanoic acid
• 别名: 4-[4-(isopropyl)phenyl]-2-[3-methyl-5-oxo-1-phenyl(2-pyrazolin-4-yl)]-4-oxobutanoic acid

登记号

• MDL号: MFCD00170121
• PubChem SID: 162039551
• PubChem CID: 2737759

理论计算性质

• Acid pKa: 3.8946075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2496815
• LogD (pH = 7.4): 0.6442081
• Log P: 3.8605752
• 摩尔折射率: 109.1822 cm^3
• 极化性: 41.856636 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true