3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 113398
• 分子式: C8H12N2O2
• 平均质量: 168.19308
• 单一同位素质量: 168.08987763
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1cc([nH]n1)C(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: OCAWPZXEVMMJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-(2-methylpropyl)-2H-pyrazole-3-carboxylic acid
• 别名: 3-isobutyl-1H-pyrazole-5-carboxylic acid; 3-(2-methylpropyl)-1H-pyrazole-5-carboxylic acid; 5-(2-Methylpropyl)-1H-pyrazole-3-carboxylic Acid; 5-Isobutyl-1H-pyrazole-3-carboxylic Acid; 5-Isobutyl-2H-pyrazole-3-carboxylic acid

登记号

• CAS号: 890591-01-2; 92933-49-8
• MDL号: MFCD02224143; MFCD08700606
• PubChem SID: 162098385
• PubChem CID: 654171

理论计算性质

• Acid pKa: 3.5207024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.57937133
• LogD (pH = 7.4): -1.9586341
• Log P: 1.2661645
• 摩尔折射率: 45.2471 cm^3
• 极化性: 16.8 Å^3
• 极化表面积: 65.98 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

• 分配系数: 1.711
• 疏水性(logP): 2.264

产品相关信息

• 纯度: 95%; 95+%

详细说明

Toronto Research Chemicals - I780630

An intermediate in the synthesis of Sildenafil citrate impurity (I780620).

参考文献

• Chen, P., et al.: J. Med, Chem., 47, 4517 (2004)