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

• ChemBase编号: 228996
• 分子式: C23H18N2O2
• 平均质量: 354.40122
• 单一同位素质量: 354.13682783
• SMILES: c1(n(nc(c1C=O)C)c1ccccc1)Oc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=Cc1c(C)nn(c1Oc1ccc(cc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H18N2O2/c1-17-22(16-26)23(25(24-17)20-10-6-3-7-11-20)27-21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-16H,1H3
• InChIKey: ZHWHBSDEQLXSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-phenyl-5-(4-phenylphenoxy)-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 3-methyl-1-phenyl-5-(4-phenylphenoxy)pyrazole-4-carbaldehyde
• 别名: 5-(Biphenyl-4-yloxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD06660579
• PubChem SID: 164284906
• PubChem CID: 3866485

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1396685
• LogD (pH = 7.4): 5.1397395
• Log P: 5.1397405
• 摩尔折射率: 106.2255 cm^3
• 极化性: 42.43234 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95%