3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 233840
• 分子式: C14H16N2O
• 平均质量: 228.28964
• 单一同位素质量: 228.12626314
• SMILES: n1(nc(c(c1C)C=O)C)Cc1ccc(cc1)C
• Canonical SMILES: O=Cc1c(C)nn(c1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H16N2O/c1-10-4-6-13(7-5-10)8-16-12(3)14(9-17)11(2)15-16/h4-7,9H,8H2,1-3H3
• InChIKey: PTUOOQBSBFPMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
• 别名: 3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazole-4-carbaldehyde

登记号

• MDL号: MFCD05263194
• PubChem SID: 164289750
• PubChem CID: 2113371

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.681821
• LogD (pH = 7.4): 2.6824265
• Log P: 2.6824343
• 摩尔折射率: 80.9404 cm^3
• 极化性: 25.67901 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 65 - 67°C
• 疏水性(logP): 3.058

产品相关信息

• 纯度: 95%