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

• ChemBase编号: 252536
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c12c(NC(=O)C(C31CCCC3)C#N)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1NC(=O)C(C12CCCC1)C#N
• InChI: InChI=1S/C13H16N4O/c1-2-17-11-10(8-15-17)13(5-3-4-6-13)9(7-14)12(18)16-11/h8-9H,2-6H2,1H3,(H,16,18)
• InChIKey: KPYMLFMBHJPWBK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444382
• PubChem SID: 164308446
• PubChem CID: 16227275

理论计算性质

• Acid pKa: 9.055708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1955136
• LogD (pH = 7.4): 1.1863035
• Log P: 1.1956832
• 摩尔折射率: 78.7857 cm^3
• 极化性: 25.08034 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): 1.35

产品相关信息

• 纯度: 95%