7-hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 230179
• 分子式: C19H11F3N2O3
• 平均质量: 372.2974496
• 单一同位素质量: 372.07217688
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O)C(F)(F)F)c1cn(nc1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1cnn(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C19H11F3N2O3/c20-19(21,22)18-16(17(26)14-7-6-13(25)8-15(14)27-18)11-9-23-24(10-11)12-4-2-1-3-5-12/h1-10,25H
• InChIKey: LIRNOHXQFVXONV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 51412-01-2
• MDL号: MFCD01235791
• PubChem SID: 164286089
• PubChem CID: 5506374

理论计算性质

• Acid pKa: 6.4260483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8718662
• LogD (pH = 7.4): 2.9301636
• Log P: 3.9201825
• 摩尔折射率: 92.6034 cm^3
• 极化性: 34.035034 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%