4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 231122
• 分子式: C23H22N4O4S
• 平均质量: 450.51018
• 单一同位素质量: 450.1361762
• SMILES: N1(c2c(=O)n(n(c2C)C)c2ccccc2)C(=S)N/C(=C\c2cc(c(cc2)O)OCC)/C1=O
• Canonical SMILES: CCOc1cc(ccc1O)/C=C/1\NC(=S)N(C1=O)c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H22N4O4S/c1-4-31-19-13-15(10-11-18(19)28)12-17-21(29)26(23(32)24-17)20-14(2)25(3)27(22(20)30)16-8-6-5-7-9-16/h5-13,28H,4H2,1-3H3,(H,24,32)/b17-12-
• InChIKey: PGMDZTMNDOBGFY-ATVHPVEESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[4-(3-Ethoxy-4-hydroxy-benzylidene)-5-oxo-2-thioxo-imidazolidin-1-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

登记号

• MDL号: MFCD03956505
• PubChem SID: 164287032
• PubChem CID: 2389205

理论计算性质

• Acid pKa: 9.749947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6470208
• LogD (pH = 7.4): 2.6451225
• Log P: 2.6470451
• 摩尔折射率: 127.9307 cm^3
• 极化性: 47.71322 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.673

产品相关信息

• 纯度: 95%