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

• ChemBase编号: 252556
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12c(C3(C(C(=O)N1)C#N)CCCC3)cnn2C1CCCC1
• Canonical SMILES: N#CC1C(=O)Nc2c(C31CCCC3)cnn2C1CCCC1
• InChI: InChI=1S/C16H20N4O/c17-9-12-15(21)19-14-13(16(12)7-3-4-8-16)10-18-20(14)11-5-1-2-6-11/h10-12H,1-8H2,(H,19,21)
• InChIKey: BDAUUXUZDXNZNQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444393
• PubChem SID: 164308466
• PubChem CID: 16227288

理论计算性质

• Acid pKa: 9.052617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1934104
• LogD (pH = 7.4): 2.1841311
• Log P: 2.1935773
• 摩尔折射率: 90.4503 cm^3
• 极化性: 29.865389 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): 1.514

产品相关信息

• 纯度: 95%