3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 121105
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(cc(n[nH]1)c1ccc(OCC(C)C)cc1)C(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)c1n[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C14H16N2O3/c1-9(2)8-19-11-5-3-10(4-6-11)12-7-13(14(17)18)16-15-12/h3-7,9H,8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: FLCYIDDPZWCGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-[4-(2-methylpropoxy)phenyl]-2H-pyrazole-3-carboxylic acid
• 别名: 3-(4-isobutoxyphenyl)-1H-pyrazole-5-carboxylic acid

登记号

• PubChem SID: 162215458
• PubChem CID: 45588613

理论计算性质

• Acid pKa: 3.4915705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9698573
• LogD (pH = 7.4): -0.40453362
• Log P: 2.9747214
• 摩尔折射率: 71.8507 cm^3
• 极化性: 28.456217 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true