3-[4-(4-formyl-1-phenyl-1H-pyrazol-3-yl)phenyl]-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 264225
• 分子式: C26H18N4O2
• 平均质量: 418.44672
• 单一同位素质量: 418.14297584
• SMILES: n1n(cc(c1c1ccc(c2nn(cc2C=O)c2ccccc2)cc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)c1nn(cc1C=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H18N4O2/c31-17-21-15-29(23-7-3-1-4-8-23)27-25(21)19-11-13-20(14-12-19)26-22(18-32)16-30(28-26)24-9-5-2-6-10-24/h1-18H
• InChIKey: YJSNLJUVOUVJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-formyl-1-phenyl-1H-pyrazol-3-yl)phenyl]-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 3-[4-(4-formyl-1-phenylpyrazol-3-yl)phenyl]-1-phenylpyrazole-4-carbaldehyde
• 别名: 3-[4-(4-formyl-1-phenyl-1H-pyrazol-3-yl)phenyl]-1-phenyl-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD02705629
• PubChem SID: 164320135
• PubChem CID: 2319242

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.6360188
• LogD (pH = 7.4): 5.636039
• Log P: 5.636039
• 摩尔折射率: 125.4778 cm^3
• 极化性: 50.325657 Å^3
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 271 - 273°C
• 疏水性(logP): 5.927

产品相关信息

• 纯度: 95%