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6'-oxo-1'-(propan-2-yl)-1',5',6',7'-tetrahydrospiro[cyclopentane-1,4'-pyrazolo[3,4-b]pyridine]-5'-carbonitrile
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ChemBase ID:
252535
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Molecular Formular:
C14H18N4O
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Molecular Mass:
258.31892
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Monoisotopic Mass:
258.14806122
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SMILES and InChIs
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
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Cite this record
CBID:252535 http://www.chembase.cn/molecule-252535.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6'-oxo-1'-(propan-2-yl)-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'-isopropyl-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'-isopropyl-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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9.052999
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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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1.6120911
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LogD (pH = 7.4)
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1.6028205
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Log P
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1.6122583
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Molar Refractivity
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83.2045 cm3
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Polarizability
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26.914398 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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1.66
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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