2-[3-(4-chlorophenyl)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid

• ChemBase编号: 124128
• 分子式: C14H12ClN3O3
• 平均质量: 305.71638
• 单一同位素质量: 305.05671894
• SMILES: c12NC(=O)C(Cn2ncc1c1ccc(cc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)CC1Cn2ncc(c2NC1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H12ClN3O3/c15-10-3-1-8(2-4-10)11-6-16-18-7-9(5-12(19)20)14(21)17-13(11)18/h1-4,6,9H,5,7H2,(H,17,21)(H,19,20)
• InChIKey: DTULQQINFOBVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
• IUPAC传统名: [3-(4-chlorophenyl)-5-oxo-4H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
• 别名: 2-(3-(4-chlorophenyl)-5-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl)acetic acid

登记号

• PubChem SID: 162218481
• PubChem CID: 16766926

理论计算性质

• Acid pKa: 3.9197488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0036920712
• LogD (pH = 7.4): -1.6193427
• Log P: 1.5850322
• 摩尔折射率: 87.9999 cm^3
• 极化性: 30.18274 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