2-{2-methyl-5-oxo-3-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid

• ChemBase编号: 28609
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: c12n(nc(c1c1ccccc1)C)CC(C(=O)N2)CC(=O)O
• Canonical SMILES: OC(=O)CC1Cn2nc(c(c2NC1=O)c1ccccc1)C
• InChI: InChI=1S/C15H15N3O3/c1-9-13(10-5-3-2-4-6-10)14-16-15(21)11(7-12(19)20)8-18(14)17-9/h2-6,11H,7-8H2,1H3,(H,16,21)(H,19,20)
• InChIKey: CRPHFWBKLXOYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-5-oxo-3-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• IUPAC传统名: {2-methyl-5-oxo-3-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• 别名: (2-Methyl-5-oxo-3-phenyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidin-6-yl)acetic acid

登记号

• MDL号: MFCD09972058
• PubChem SID: 160991916
• PubChem CID: 46736087

理论计算性质

• Acid pKa: 4.12391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29069152
• LogD (pH = 7.4): -1.9791771
• Log P: 0.985916
• 摩尔折射率: 87.7866 cm^3
• 极化性: 30.040365 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 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