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

• ChemBase编号: 253155
• 分子式: C18H13N5O2
• 平均质量: 331.32812
• 单一同位素质量: 331.10692468
• SMILES: c12c(c(cc(n2)c2cnccc2)C(=O)O)cnn1Cc1cnccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cnn2Cc1cccnc1)c1cccnc1
• InChI: InChI=1S/C18H13N5O2/c24-18(25)14-7-16(13-4-2-6-20-9-13)22-17-15(14)10-21-23(17)11-12-3-1-5-19-8-12/h1-10H,11H2,(H,24,25)
• InChIKey: RNXOXFBHXURJHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08729223
• PubChem SID: 164309065
• PubChem CID: 16227659

理论计算性质

• Acid pKa: 3.427576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.018503614
• LogD (pH = 7.4): -1.5463734
• Log P: 0.21591553
• 摩尔折射率: 101.404 cm^3
• 极化性: 35.92716 Å^3
• 极化表面积: 93.79 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

• 疏水性(logP): 1.846

产品相关信息

• 纯度: 95%