2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-7-yl]acetic acid

• ChemBase编号: 34896
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c12n(c(=O)cc(c2c(nn1c1ccc(cc1)C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)cc(c2c1n(nc2C)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H17N3O3/c1-10-4-6-13(7-5-10)20-17-16(12(3)18-20)11(2)8-14(21)19(17)9-15(22)23/h4-8H,9H2,1-3H3,(H,22,23)
• InChIKey: HKLAVRMIDPGHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-7-yl]acetic acid
• IUPAC传统名: [3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[3,4-b]pyridin-7-yl]acetic acid
• 别名: [3,4-Dimethyl-1-(4-methylphenyl)-6-oxo-1,6-dihydro-7H-pyrazolo[3,4-b]pyridin-7-yl]acetic acid

登记号

• MDL号: MFCD12027151
• PubChem SID: 160998203
• PubChem CID: 25219561

理论计算性质

• Acid pKa: 3.8107722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3666574
• LogD (pH = 7.4): -1.198933
• Log P: 2.0584874
• 摩尔折射率: 86.0094 cm^3
• 极化性: 32.795963 Å^3
• 极化表面积: 75.43 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