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

• ChemBase编号: 235124
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: Cc1c(CC(=O)O)c(nc2n(C)ncc12)c1ccccc1
• Canonical SMILES: OC(=O)Cc1c(nc2c(c1C)cnn2C)c1ccccc1
• InChI: InChI=1S/C16H15N3O2/c1-10-12(8-14(20)21)15(11-6-4-3-5-7-11)18-16-13(10)9-17-19(16)2/h3-7,9H,8H2,1-2H3,(H,20,21)
• InChIKey: JBOOFLHJYYQFTI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21602399
• PubChem SID: 164291034
• PubChem CID: 71755440

理论计算性质

• Acid pKa: 4.45911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6763868
• LogD (pH = 7.4): -0.08798165
• Log P: 2.7540188
• 摩尔折射率: 90.1978 cm^3
• 极化性: 31.751904 Å^3
• 极化表面积: 68.01 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

• 疏水性(logP): 2.036

产品相关信息

• 纯度: 95%