5-methyl-3-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 124920
• 分子式: C11H10N2O2
• 平均质量: 202.2093
• 单一同位素质量: 202.07422757
• SMILES: c1(c(n[nH]c1C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)[nH]nc1c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-7-9(11(14)15)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: HLBNXQFYFKZFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-phenyl-1H-pyrazole-4-carboxylic acid; 3-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 3-methyl-5-phenyl-2H-pyrazole-4-carboxylic acid; 3-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
• 别名: 5-methyl-3-phenyl-1H-pyrazole-4-carboxylic acid; 3-METHYL-5-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

登记号

• CAS号: 54952-71-5
• PubChem SID: 162219273
• PubChem CID: 18351427

理论计算性质

• Acid pKa: 3.3470688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6683304
• LogD (pH = 7.4): -1.8161361
• Log P: 1.2767686
• 摩尔折射率: 56.6068 cm^3
• 极化性: 22.173407 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%