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

• ChemBase ID: 252855
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-cyclopentyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• IUPAC Traditional name: 1'-cyclopentyl-6'-oxo-5',7'-dihydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
• Synonyms: 1'-cyclopentyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 9.052629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.637979
• LogD (pH = 7.4): 2.6287
• Log P: 2.638146
• Molar Refractivity: 95.0513 cm^3
• Polarizability: 31.701893 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.073

Product Information

• Purity: 95%