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

• ChemBase编号: 121067
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: n1c(cc(n1c1ccccc1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1cc(nn1c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C14H16N2O2/c1-10(2)8-12-9-13(14(17)18)15-16(12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,18)
• InChIKey: KXPRFBKERNQEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-(2-methylpropyl)-1-phenylpyrazole-3-carboxylic acid
• 别名: 5-isobutyl-1-phenyl-1H-pyrazole-3-carboxylic acid

登记号

• PubChem SID: 162215420
• PubChem CID: 24277234

理论计算性质

• Acid pKa: 3.166953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2468845
• LogD (pH = 7.4): 0.104915015
• Log P: 3.556169
• 摩尔折射率: 70.1272 cm^3
• 极化性: 27.026878 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true