5-(3-fluorophenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 228997
• 分子式: C17H13FN2O2
• 平均质量: 296.2957232
• 单一同位素质量: 296.09610589
• SMILES: c1(n(nc(c1C=O)C)c1ccccc1)Oc1cc(F)ccc1
• Canonical SMILES: O=Cc1c(C)nn(c1Oc1cccc(c1)F)c1ccccc1
• InChI: InChI=1S/C17H13FN2O2/c1-12-16(11-21)17(22-15-9-5-6-13(18)10-15)20(19-12)14-7-3-2-4-8-14/h2-11H,1H3
• InChIKey: PGCLRPPPHZSBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
• 别名: 5-(3-Fluoro-phenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD06660580
• PubChem SID: 164284907
• PubChem CID: 3685731

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6351454
• LogD (pH = 7.4): 3.635216
• Log P: 3.635217
• 摩尔折射率: 81.3057 cm^3
• 极化性: 31.048075 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.447

产品相关信息

• 纯度: 95%