3-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanoic acid

• ChemBase编号: 251891
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: n1(c(=O)c(c([nH]1)C)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(C)[nH]n(c1=O)c1ccccc1
• InChI: InChI=1S/C13H14N2O3/c1-9-11(7-8-12(16)17)13(18)15(14-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3,(H,16,17)
• InChIKey: XKTHNGDXNWGAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanoic acid
• IUPAC传统名: 3-(3-methyl-5-oxo-1-phenyl-2H-pyrazol-4-yl)propanoic acid
• 别名: 3-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanoic acid

登记号

• MDL号: MFCD07841686
• PubChem SID: 164307801
• PubChem CID: 680879

理论计算性质

• Acid pKa: 4.229579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05050742
• LogD (pH = 7.4): -1.854515
• Log P: 1.2413238
• 摩尔折射率: 77.3595 cm^3
• 极化性: 25.115694 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.539

产品相关信息

• 纯度: 95%