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1,3,6-trimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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ChemBase ID:
280067
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Molecular Formular:
C10H15N3O2
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Molecular Mass:
209.245
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Monoisotopic Mass:
209.11642674
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SMILES and InChIs
SMILES:
c12c(c(nn1C)C)C(C(=O)O)CC(N2)C
Canonical SMILES:
CC1CC(C(=O)O)c2c(N1)n(C)nc2C
InChI:
InChI=1S/C10H15N3O2/c1-5-4-7(10(14)15)8-6(2)12-13(3)9(8)11-5/h5,7,11H,4H2,1-3H3,(H,14,15)
InChIKey:
HGWAAILYWXGODY-UHFFFAOYSA-N
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Cite this record
CBID:280067 http://www.chembase.cn/molecule-280067.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,3,6-trimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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IUPAC Traditional name
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1,3,6-trimethyl-4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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Synonyms
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1,3,6-trimethyl-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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3.7521517
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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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-1.221448
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LogD (pH = 7.4)
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-2.885463
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Log P
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-0.4019758
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Molar Refractivity
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67.5693 cm3
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Polarizability
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20.836975 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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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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0.238
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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