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

• ChemBase编号: 256851
• 分子式: C10H11N3O4
• 平均质量: 237.21204
• 单一同位素质量: 237.07495585
• SMILES: c12c(c(c(c(=O)[nH]1)CC(=O)O)C)c(=O)[nH]n2C
• Canonical SMILES: OC(=O)Cc1c(=O)[nH]c2c(c1C)c(=O)[nH]n2C
• InChI: InChI=1S/C10H11N3O4/c1-4-5(3-6(14)15)9(16)11-8-7(4)10(17)12-13(8)2/h3H2,1-2H3,(H,11,16)(H,12,17)(H,14,15)
• InChIKey: PVQWSVYOYNRFSJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11099496
• PubChem SID: 164312761
• PubChem CID: 39869697

理论计算性质

• Acid pKa: 4.137439
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0572648
• LogD (pH = 7.4): -4.7393513
• Log P: -1.9392648
• 摩尔折射率: 66.8828 cm^3
• 极化性: 21.455616 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.154

产品相关信息

• 纯度: 95%