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

• ChemBase编号: 231177
• 分子式: C17H13BrN2O2
• 平均质量: 357.20132
• 单一同位素质量: 356.01603967
• SMILES: c1(n(nc(c1C=O)C)c1ccccc1)Oc1ccc(Br)cc1
• Canonical SMILES: O=Cc1c(C)nn(c1Oc1ccc(cc1)Br)c1ccccc1
• InChI: InChI=1S/C17H13BrN2O2/c1-12-16(11-21)17(22-15-9-7-13(18)8-10-15)20(19-12)14-5-3-2-4-6-14/h2-11H,1H3
• InChIKey: AZICIDPVYKGKEP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03987971
• PubChem SID: 164287087
• PubChem CID: 2432570

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2611957
• LogD (pH = 7.4): 4.2612667
• Log P: 4.2612677
• 摩尔折射率: 88.7121 cm^3
• 极化性: 34.106297 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): 5.423

产品相关信息

• 纯度: 95%