methyl 2-(5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetate

• ChemBase编号: 33923
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: n1(c(cc(n1)CC(=O)OC)O)c1ccccc1
• Canonical SMILES: COC(=O)Cc1nn(c(c1)O)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-17-12(16)8-9-7-11(15)14(13-9)10-5-3-2-4-6-10/h2-7,15H,8H2,1H3
• InChIKey: XRRFUSZYFACUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetate
• IUPAC传统名: methyl 2-(5-hydroxy-1-phenylpyrazol-3-yl)acetate
• 别名: methyl 2-(5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetate; Methyl (5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetate

登记号

• MDL号: MFCD03488906
• PubChem SID: 160997230
• PubChem CID: 715399

理论计算性质

• Acid pKa: 6.509618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9748157
• LogD (pH = 7.4): 1.1504643
• Log P: 2.0142827
• 摩尔折射率: 61.3586 cm^3
• 极化性: 24.302074 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 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