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

• ChemBase编号: 252535
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c12c(C3(C(C(=O)N1)C#N)CCCC3)cnn2C(C)C
• Canonical SMILES: CC(n1ncc2c1NC(=O)C(C12CCCC1)C#N)C
• InChI: InChI=1S/C14H18N4O/c1-9(2)18-12-11(8-16-18)14(5-3-4-6-14)10(7-15)13(19)17-12/h8-10H,3-6H2,1-2H3,(H,17,19)
• InChIKey: DRIZXDDKXVHITE-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[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• IUPAC传统名: 1'-isopropyl-6'-oxo-5',7'-dihydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• 别名: 1'-isopropyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile

登记号

• MDL号: MFCD08444381
• PubChem SID: 164308445
• PubChem CID: 16227274

理论计算性质

• Acid pKa: 9.052999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6120911
• LogD (pH = 7.4): 1.6028205
• Log P: 1.6122583
• 摩尔折射率: 83.2045 cm^3
• 极化性: 26.914398 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): 1.66

产品相关信息

• 纯度: 95%