1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 256946
• 分子式: C12H10F2N2O
• 平均质量: 236.2174064
• 单一同位素质量: 236.07611939
• SMILES: n1(nc(c(c1C)C=O)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=Cc1c(C)nn(c1C)c1ccc(cc1F)F
• InChI: InChI=1S/C12H10F2N2O/c1-7-10(6-17)8(2)16(15-7)12-4-3-9(13)5-11(12)14/h3-6H,1-2H3
• InChIKey: INEVOTSMFVMARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
• 别名: 1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD09933362
• PubChem SID: 164312856
• PubChem CID: 24694840

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.387629
• LogD (pH = 7.4): 2.3878987
• Log P: 2.387902
• 摩尔折射率: 61.1777 cm^3
• 极化性: 22.226433 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 129 - 131°C
• 疏水性(logP): 3.049

产品相关信息

• 纯度: 95%