3-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)propanoic acid

• ChemBase编号: 30014
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: N1(N=C(C(C1=O)CCC(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)CCC1C(=NN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C13H14N2O3/c1-9-11(7-8-12(16)17)13(18)15(14-9)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,16,17)
• InChIKey: WQZAQXPOIZJOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)propanoic acid
• IUPAC传统名: 3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)propanoic acid
• 别名: 3-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-propionic acid; 3-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)propanoic acid

登记号

• MDL号: MFCD00609540
• PubChem SID: 160993321
• PubChem CID: 3100368

理论计算性质

• Acid pKa: 4.082365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20799908
• LogD (pH = 7.4): -1.4713587
• Log P: 1.6385825
• 摩尔折射率: 64.9344 cm^3
• 极化性: 24.949265 Å^3
• 极化表面积: 69.97 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