3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)-4-methylbenzoic acid

• ChemBase编号: 31529
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1(c(c(c(n1)C)CC)O)c1cc(C(=O)O)ccc1C
• Canonical SMILES: CCc1c(C)nn(c1O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C14H16N2O3/c1-4-11-9(3)15-16(13(11)17)12-7-10(14(18)19)6-5-8(12)2/h5-7,17H,4H2,1-3H3,(H,18,19)
• InChIKey: NRUQBVIWOQJLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)-4-methylbenzoic acid
• IUPAC传统名: 3-(4-ethyl-5-hydroxy-3-methylpyrazol-1-yl)-4-methylbenzoic acid
• 别名: 3-(4-Ethyl-5-hydroxy-3-methyl-pyrazol-1-yl)-4-methyl-benzoic acid

登记号

• MDL号: MFCD09871495
• PubChem SID: 160994836
• PubChem CID: 25793716

理论计算性质

• Acid pKa: 4.15074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7242063
• LogD (pH = 7.4): -0.109836236
• Log P: 2.9245844
• 摩尔折射率: 72.185 cm^3
• 极化性: 27.472843 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false