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

• ChemBase编号: 123130
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: c1(c(=O)n([nH]c1C)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH]n(c1=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-8-10(7-11(15)16)12(17)14(13-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3,(H,15,16)
• InChIKey: CFZCVUCORZBGAZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217483
• PubChem CID: 6498466

理论计算性质

• Acid pKa: 4.1522017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56832343
• LogD (pH = 7.4): -2.3482351
• Log P: 0.79675514
• 摩尔折射率: 72.7585 cm^3
• 极化性: 23.282948 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

InterBioScreen - BB_SC-6062

Tautomers