3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 246723
• 分子式: C19H18N2O
• 平均质量: 290.35902
• 单一同位素质量: 290.14191321
• SMILES: c1(c(nn(c1)Cc1ccc(cc1)C)c1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H18N2O/c1-14-3-7-16(8-4-14)11-21-12-18(13-22)19(20-21)17-9-5-15(2)6-10-17/h3-10,12-13H,11H2,1-2H3
• InChIKey: GIUSNILTDYPHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
• 别名: 1-(4-methylbenzyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD03422395
• PubChem SID: 164302633
• PubChem CID: 2063317

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8979735
• LogD (pH = 7.4): 4.8979993
• Log P: 4.898
• 摩尔折射率: 101.0046 cm^3
• 极化性: 34.936058 Å^3
• 极化表面积: 34.89 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): 5.117

产品相关信息

• 纯度: 95%