2-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]acetic acid

• ChemBase编号: 124423
• 分子式: C13H14N2O2
• 平均质量: 230.26246
• 单一同位素质量: 230.1055277
• SMILES: c1(c(n[nH]c1C)c1ccc(cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH]nc1c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O2/c1-8-3-5-10(6-4-8)13-11(7-12(16)17)9(2)14-15-13/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: IVKUROUAMFNIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]acetic acid
• IUPAC传统名: [3-methyl-5-(4-methylphenyl)-2H-pyrazol-4-yl]acetic acid
• 别名: 2-(5-methyl-3-(p-tolyl)-1H-pyrazol-4-yl)acetic acid

登记号

• PubChem SID: 162218776
• PubChem CID: 51043583

理论计算性质

• Acid pKa: 4.5009017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.615797
• LogD (pH = 7.4): -0.1519747
• Log P: 2.6612365
• 摩尔折射率: 66.0081 cm^3
• 极化性: 25.798567 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true