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6-cyclopropyl-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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ChemBase ID:
280069
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Molecular Formular:
C12H17N3O2
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Molecular Mass:
235.28228
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Monoisotopic Mass:
235.1320768
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SMILES and InChIs
SMILES:
c12c(C(CC(N2)C2CC2)C(=O)O)c(nn1C)C
Canonical SMILES:
OC(=O)C1CC(Nc2c1c(C)nn2C)C1CC1
InChI:
InChI=1S/C12H17N3O2/c1-6-10-8(12(16)17)5-9(7-3-4-7)13-11(10)15(2)14-6/h7-9,13H,3-5H2,1-2H3,(H,16,17)
InChIKey:
UMHMRUIOEBXUSF-UHFFFAOYSA-N
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Cite this record
CBID:280069 http://www.chembase.cn/molecule-280069.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-cyclopropyl-1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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IUPAC Traditional name
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6-cyclopropyl-1,3-dimethyl-4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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Synonyms
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6-cyclopropyl-1,3-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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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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3.7647989
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.77302396
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LogD (pH = 7.4)
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-2.44544
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Log P
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0.03492799
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Molar Refractivity
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74.7627 cm3
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Polarizability
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23.782183 Å3
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Polar Surface Area
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67.15 Å2
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Rotatable Bonds
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2
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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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0.592
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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