4-(2H9)butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dione

• ChemBase编号: 170456
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)C(C(=O)N1c1ccccc1)(CCCC)O)c1ccccc1
• Canonical SMILES: CCCCC1(O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H20N2O3/c1-2-3-14-19(24)17(22)20(15-10-6-4-7-11-15)21(18(19)23)16-12-8-5-9-13-16/h4-13,24H,2-3,14H2,1H3
• InChIKey: VTEBWXHYBNAYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(^2H₉)butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dione
• IUPAC传统名: 4-(^2H₉)butyl-4-hydroxy-1,2-diphenylpyrazolidine-3,5-dione
• 别名: 4-Butyl-4-hydroxy-1,2-diphenyl-3,5-pyrazolidinedione-d9; 1,2-Diphenyl-4-butyl-4-hydroxypyrazolidine-3,5-dione-d9; NSC 382672-d9; 4-Hydroxy Phenylbutazone-d9

登记号

• CAS号: 1246819-23-7
• PubChem SID: 164226366
• PubChem CID: 71748980

理论计算性质

• Acid pKa: 10.595538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.388369
• LogD (pH = 7.4): 3.388096
• Log P: 3.3883727
• 摩尔折射率: 90.1583 cm^3
• 极化性: 35.08427 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H940062

Impurity in the production of labelled Phenylbutazone (P319572)

参考文献

• Fricoteaux, R., et al.: J. Pharm. Biomed. Anal., 7, 1585 (1989)
• Segrestaa, J., et al.: Chem. Pharm. Bull., 50, 744 (1989)