6'-oxo-1'-(propan-2-yl)-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile

• ChemBase编号: 252934
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c12c(C3(C(C(=O)N1)C#N)CCCCC3)cnn2C(C)C
• Canonical SMILES: CC(n1ncc2c1NC(=O)C(C12CCCCC1)C#N)C
• InChI: InChI=1S/C15H20N4O/c1-10(2)19-13-12(9-17-19)15(6-4-3-5-7-15)11(8-16)14(20)18-13/h9-11H,3-7H2,1-2H3,(H,18,20)
• InChIKey: FEJMLEUWQINHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6'-oxo-1'-(propan-2-yl)-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• IUPAC传统名: 1'-isopropyl-6'-oxo-5',7'-dihydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• 别名: 1'-isopropyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile

登记号

• MDL号: MFCD08691238
• PubChem SID: 164308844
• PubChem CID: 16227512

理论计算性质

• Acid pKa: 9.053012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0566597
• LogD (pH = 7.4): 2.0473895
• Log P: 2.056827
• 摩尔折射率: 87.8055 cm^3
• 极化性: 28.750013 Å^3
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.22

产品相关信息

• 纯度: 95%