3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase编号: 179794
• 分子式: C14H13N3O2S2
• 平均质量: 319.40192
• 单一同位素质量: 319.04491867
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)N1C(=S)SCC1=O
• Canonical SMILES: O=C1CSC(=S)N1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C14H13N3O2S2/c1-9-12(16-11(18)8-21-14(16)20)13(19)17(15(9)2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
• InChIKey: BLJJTOLCAHEXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC传统名: 3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

登记号

• PubChem SID: 164235704
• PubChem CID: 1274193

理论计算性质

• Acid pKa: 18.014704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7962068
• LogD (pH = 7.4): 1.7962068
• Log P: 1.7962068
• 摩尔折射率: 88.5501 cm^3
• 极化性: 33.441742 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 应用领域: Antiinflammatory

参考文献

• Lesyk R B, Vladzimirska O V, Gorishny V Y, Nektegayev I O, Sokolsky V P
• Synthesis of rhodanine derivatives based upon 4-aminoantipyrine and study of their antiinflammatory activity.
• Pharm.Zh.(Kiev), 1996, No. 5-6, 90-98, 1997