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

• ChemBase编号: 250043
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1(c(nn(c1)Cc1ccc(cc1)C)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Cn1cc(c(n1)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C19H18N2O2/c1-13-3-7-15(8-4-13)11-21-12-17(19(22)23)18(20-21)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,22,23)
• InChIKey: NISVQGJFHYVQSN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07366350
• PubChem SID: 164305953
• PubChem CID: 4962894

理论计算性质

• Acid pKa: 3.3740318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7211013
• LogD (pH = 7.4): 1.4313554
• Log P: 4.8430805
• 摩尔折射率: 101.6768 cm^3
• 极化性: 35.32123 Å^3
• 极化表面积: 55.12 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

• 熔点: 16 - 18°C
• 疏水性(logP): 4.386

产品相关信息

• 纯度: 95%