6-ethyl-7-hydroxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one

• ChemBase编号: 230181
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: c1(c2cn(nc2)c2ccccc2)c(=O)c2c(oc1C)cc(c(c2)CC)O
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H18N2O3/c1-3-14-9-17-19(10-18(14)24)26-13(2)20(21(17)25)15-11-22-23(12-15)16-7-5-4-6-8-16/h4-12,24H,3H2,1-2H3
• InChIKey: VIXXUZHVFLAEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-hydroxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
• IUPAC传统名: 6-ethyl-7-hydroxy-2-methyl-3-(1-phenylpyrazol-4-yl)chromen-4-one
• 别名: 6-Ethyl-7-hydroxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-chromen-4-one

登记号

• MDL号: MFCD02659949
• PubChem SID: 164286091
• PubChem CID: 5408620

理论计算性质

• Acid pKa: 6.7211223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2546945
• LogD (pH = 7.4): 3.5320506
• Log P: 4.2798843
• 摩尔折射率: 101.5441 cm^3
• 极化性: 38.400818 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%