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

• ChemBase编号: 17862
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: n1(c2cc(ccc2)C(=O)O)c(c(c(n1)C)CC)O
• Canonical SMILES: CCc1c(C)nn(c1O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-3-11-8(2)14-15(12(11)16)10-6-4-5-9(7-10)13(17)18/h4-7,16H,3H2,1-2H3,(H,17,18)
• InChIKey: ZFDSDXRJWFPDBM-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)benzoic acid
• IUPAC传统名: 3-(4-ethyl-5-hydroxy-3-methylpyrazol-1-yl)benzoic acid
• 别名: 3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzoic acid; 3-(4-Ethyl-5-hydroxy-3-methyl-pyrazol-1-yl)-benzoic acid

登记号

• CAS号: 1005615-03-1
• MDL号: MFCD06196623
• PubChem SID: 160981169
• PubChem CID: 2990738

理论计算性质

• Acid pKa: 3.9522753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0125661
• LogD (pH = 7.4): -0.74371696
• Log P: 2.3923366
• 摩尔折射率: 67.1438 cm^3
• 极化性: 25.711664 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