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1'-ethyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
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ChemBase ID:
252536
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Molecular Formular:
C13H16N4O
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Molecular Mass:
244.29234
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Monoisotopic Mass:
244.13241115
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SMILES and InChIs
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
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Cite this record
CBID:252536 http://www.chembase.cn/molecule-252536.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1'-ethyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
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IUPAC Traditional name
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1'-ethyl-6'-oxo-5',7'-dihydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
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Synonyms
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1'-ethyl-6'-oxo-1',5',6',7'-tetrahydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.055708
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.1955136
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LogD (pH = 7.4)
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1.1863035
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Log P
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1.1956832
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Molar Refractivity
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78.7857 cm3
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Polarizability
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25.08034 Å3
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Polar Surface Area
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70.71 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Hydrophobicity(logP)
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1.35
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Show
data source
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Purity
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95%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent