3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 312430
• 分子式: C9H12N2O2
• 平均质量: 180.20378
• 单一同位素质量: 180.08987763
• SMILES: c1(c(nn(c1C)CC=C)C)C(=O)O
• Canonical SMILES: C=CCn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C9H12N2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h4H,1,5H2,2-3H3,(H,12,13)
• InChIKey: WCYLMCFEDFIENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 3,5-dimethyl-1-(prop-2-en-1-yl)pyrazole-4-carboxylic acid
• 别名: 1-allyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

登记号

• CAS号: 1015846-06-6
• MDL号: MFCD08691921

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3173887
• LogD (pH = 7.4): -2.3502557
• Log P: 0.5947803
• 摩尔折射率: 61.1215 cm^3
• 极化性: 18.304346 Å^3
• 极化表面积: 55.12 Å^2