1'-cyclopentyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile

• ChemBase编号: 252855
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12c(C3(C(C(=O)N1)C#N)CCCCC3)cnn2C1CCCC1
• Canonical SMILES: N#CC1C(=O)Nc2c(C31CCCCC3)cnn2C1CCCC1
• InChI: InChI=1S/C17H22N4O/c18-10-13-16(22)20-15-14(17(13)8-4-1-5-9-17)11-19-21(15)12-6-2-3-7-12/h11-13H,1-9H2,(H,20,22)
• InChIKey: VYBBWMVJUZKKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-cyclopentyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• IUPAC传统名: 1'-cyclopentyl-6'-oxo-5',7'-dihydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• 别名: 1'-cyclopentyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile

登记号

• MDL号: MFCD08691187
• PubChem SID: 164308765
• PubChem CID: 16227465

理论计算性质

• Acid pKa: 9.052629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.637979
• LogD (pH = 7.4): 2.6287
• Log P: 2.638146
• 摩尔折射率: 95.0513 cm^3
• 极化性: 31.701893 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): 2.073

产品相关信息

• 纯度: 95%