1-[4-(benzyloxy)phenyl]-4-butyl-2-phenylpyrazolidine-3,5-dione

• ChemBase编号: 161845
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: C1(C(=O)N(N(C1=O)c1ccccc1)c1ccc(cc1)OCc1ccccc1)CCCC
• Canonical SMILES: CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C26H26N2O3/c1-2-3-14-24-25(29)27(21-12-8-5-9-13-21)28(26(24)30)22-15-17-23(18-16-22)31-19-20-10-6-4-7-11-20/h4-13,15-18,24H,2-3,14,19H2,1H3
• InChIKey: VQAREFIHUMMGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)phenyl]-4-butyl-2-phenylpyrazolidine-3,5-dione
• IUPAC传统名: 1-[4-(benzyloxy)phenyl]-4-butyl-2-phenylpyrazolidine-3,5-dione
• 别名: 4-Butyl-2-phenyl-1-[4-(phenylmethoxy)phenyl]-3,5-pyrazolidinedione; 1-[p-(Benzyloxy)phenyl]-4-butyl-2-phenyl-3,5-pyrazolidinedione; 4'-O-Benzyl Oxyphenbutazone

登记号

• CAS号: 31603-00-6
• PubChem SID: 162255980
• PubChem CID: 3015580

理论计算性质

• Acid pKa: 4.2136207
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.456484
• LogD (pH = 7.4): 3.6372793
• Log P: 5.7025995
• 摩尔折射率: 119.8341 cm^3
• 极化性: 46.577503 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow Solid
• 熔点: 110-119°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B287600

Protected precursor to Oxyphenbutazone.