6-cyclopropyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 264395
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c12c(c(cc(n2)C2CC2)C(=O)O)cnn1Cc1ccncc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1ccncc1)C1CC1
• InChI: InChI=1S/C16H14N4O2/c21-16(22)12-7-14(11-1-2-11)19-15-13(12)8-18-20(15)9-10-3-5-17-6-4-10/h3-8,11H,1-2,9H2,(H,21,22)
• InChIKey: RKQIQBKHEOBJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 6-cyclopropyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
• 别名: 6-cyclopropyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD09737253
• PubChem SID: 164320305
• PubChem CID: 16790470

理论计算性质

• Acid pKa: 3.509874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.091798194
• LogD (pH = 7.4): -1.4416015
• Log P: 0.55794144
• 摩尔折射率: 90.7874 cm^3
• 极化性: 30.598616 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 238 - 240°C
• 疏水性(logP): 2.022

产品相关信息

• 纯度: 95%