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

• ChemBase编号: 253374
• 分子式: C17H13FN2O
• 平均质量: 280.2963232
• 单一同位素质量: 280.10119127
• SMILES: n1n(cc(c1c1cc(ccc1)C)C=O)c1ccc(cc1)F
• Canonical SMILES: O=Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H13FN2O/c1-12-3-2-4-13(9-12)17-14(11-21)10-20(19-17)16-7-5-15(18)6-8-16/h2-11H,1H3
• InChIKey: NWOSAVBAMUPHIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09040477
• PubChem SID: 164309284
• PubChem CID: 16227791

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4607544
• LogD (pH = 7.4): 4.4607654
• Log P: 4.460766
• 摩尔折射率: 81.0255 cm^3
• 极化性: 31.682318 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%