3-{1,4-dimethyl-3,6-dioxo-1H,2H,3H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid

• ChemBase编号: 256131
• 分子式: C11H13N3O4
• 平均质量: 251.23862
• 单一同位素质量: 251.09060591
• SMILES: c12c(c(c(c(=O)[nH]1)CCC(=O)O)C)c(=O)[nH]n2C
• Canonical SMILES: OC(=O)CCc1c(=O)[nH]c2c(c1C)c(=O)[nH]n2C
• InChI: InChI=1S/C11H13N3O4/c1-5-6(3-4-7(15)16)10(17)12-9-8(5)11(18)13-14(9)2/h3-4H2,1-2H3,(H,12,17)(H,13,18)(H,15,16)
• InChIKey: CABWYWLWWFMOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,4-dimethyl-3,6-dioxo-1H,2H,3H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• IUPAC传统名: 3-{1,4-dimethyl-3,6-dioxo-2H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• 别名: 3-(1,4-dimethyl-3,6-dioxo-2,3,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid

登记号

• MDL号: MFCD10686768
• PubChem SID: 164312041
• PubChem CID: 25313177

理论计算性质

• Acid pKa: 4.2566066
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4730144
• LogD (pH = 7.4): -4.2002087
• Log P: -1.4236289
• 摩尔折射率: 71.4838 cm^3
• 极化性: 23.271362 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 304 - 306°C
• 疏水性(logP): -0.665

产品相关信息

• 纯度: 95%