1-(4-fluorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 235310
• 分子式: C17H13FN2O
• 平均质量: 280.2963232
• 单一同位素质量: 280.10119127
• SMILES: n1n(cc(c1c1ccc(cc1)C)C=O)c1ccc(cc1)F
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H13FN2O/c1-12-2-4-13(5-3-12)17-14(11-21)10-20(19-17)16-8-6-15(18)7-9-16/h2-11H,1H3
• InChIKey: YBHVCIIAEJRSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
• 别名: 1-(4-fluorophenyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

登记号

• CAS号: 618098-56-9
• MDL号: MFCD05150390
• PubChem SID: 164291220
• PubChem CID: 1051907

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4607534
• LogD (pH = 7.4): 4.4607654
• Log P: 4.460766
• 摩尔折射率: 81.0255 cm^3
• 极化性: 31.681206 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.957

产品相关信息

• 纯度: 95%