3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoic acid

• ChemBase编号: 306987
• 分子式: C8H12N2O2
• 平均质量: 168.19308
• 单一同位素质量: 168.08987763
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)O)[nH]nc1C
• InChI: InChI=1S/C8H12N2O2/c1-5-6(2)9-10-7(5)3-4-8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: FVVLUTXXHDGTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoic acid
• IUPAC传统名: 3-(4,5-dimethyl-2H-pyrazol-3-yl)propanoic acid
• 别名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoic acid

登记号

• MDL号: MFCD20502510

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5118094
• LogD (pH = 7.4): -2.234432
• Log P: 0.5116628
• 摩尔折射率: 45.3182 cm^3
• 极化性: 16.741215 Å^3
• 极化表面积: 65.98 Å^2