3-methyl-1-propyl-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 122209
• 分子式: C8H12N2O2
• 平均质量: 168.19308
• 单一同位素质量: 168.08987763
• SMILES: c1(n(nc(c1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(cc1C(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-3-4-10-7(8(11)12)5-6(2)9-10/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: VCTGBSMNCRUPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-methyl-2-propylpyrazole-3-carboxylic acid
• 别名: 3-methyl-1-propyl-1H-pyrazole-5-carboxylic acid

登记号

• PubChem SID: 162216562
• PubChem CID: 16394838

理论计算性质

• Acid pKa: 3.3191967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2151259
• LogD (pH = 7.4): -2.4413974
• Log P: 0.81438094
• 摩尔折射率: 55.9592 cm^3
• 极化性: 16.723516 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