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

• ChemBase编号: 124326
• 分子式: C13H13ClN2O3
• 平均质量: 280.70692
• 单一同位素质量: 280.06146997
• SMILES: N1(N=C(C(C1=O)CCC(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CCC1C(=NN(C1=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C13H13ClN2O3/c1-8-11(6-7-12(17)18)13(19)16(15-8)10-4-2-9(14)3-5-10/h2-5,11H,6-7H2,1H3,(H,17,18)
• InChIKey: GBZYGGLDZBVAOW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218679
• PubChem CID: 49652014

理论计算性质

• Acid pKa: 3.8920891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62930566
• LogD (pH = 7.4): -0.97503346
• Log P: 2.2426271
• 摩尔折射率: 69.7392 cm^3
• 极化性: 26.871262 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