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

• ChemBase编号: 233131
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(c(n(nc1C)Cc1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C14H16N2O2/c1-9-4-6-12(7-5-9)8-16-11(3)13(14(17)18)10(2)15-16/h4-7H,8H2,1-3H3,(H,17,18)
• InChIKey: QHVTWKGAGKEAJV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06660493
• PubChem SID: 164289041
• PubChem CID: 3857989

理论计算性质

• Acid pKa: 1.9726939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18922538
• LogD (pH = 7.4): -0.84361815
• Log P: 2.103764
• 摩尔折射率: 81.6126 cm^3
• 极化性: 26.114557 Å^3
• 极化表面积: 55.12 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: 134 - 136°C
• 疏水性(logP): 2.607

产品相关信息

• 纯度: 95%