3-methyl-1-phenyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbohydrazide

• ChemBase编号: 230554
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c12n(nc(c1c(cc(n2)c1cnccc1)C(=O)NN)C)c1ccccc1
• Canonical SMILES: NNC(=O)c1cc(nc2c1c(C)nn2c1ccccc1)c1cccnc1
• InChI: InChI=1S/C19H16N6O/c1-12-17-15(19(26)23-20)10-16(13-6-5-9-21-11-13)22-18(17)25(24-12)14-7-3-2-4-8-14/h2-11H,20H2,1H3,(H,23,26)
• InChIKey: HWVPISLWHJCSLK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03968058
• PubChem SID: 164286464
• PubChem CID: 4461798

理论计算性质

• Acid pKa: 14.23892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7056613
• LogD (pH = 7.4): 1.7283711
• Log P: 1.7286699
• 摩尔折射率: 99.3044 cm^3
• 极化性: 39.46562 Å^3
• 极化表面积: 98.72 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): 4.03

产品相关信息

• 纯度: 95%