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4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one

ChemBase ID: 320289
Molecular Formular: C12H14N4O2
Molecular Mass: 246.26516
Monoisotopic Mass: 246.11167571
SMILES and InChIs

SMILES:
c12c(C(c3c([nH]nc3C)C)CC(=O)N1)c(no2)C
Canonical SMILES:
O=C1Nc2onc(c2C(C1)c1c(C)[nH]nc1C)C
InChI:
InChI=1S/C12H14N4O2/c1-5-10(6(2)15-14-5)8-4-9(17)13-12-11(8)7(3)16-18-12/h8H,4H2,1-3H3,(H,13,17)(H,14,15)
InChIKey:
QGOHMMGJKPZBDR-UHFFFAOYSA-N

Cite this record

CBID:320289 http://www.chembase.cn/molecule-320289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-4H,5H,6H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
IUPAC Traditional name
4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-4H,5H,7H-[1,2]oxazolo[5,4-b]pyridin-6-one
Synonyms
4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-4,7-dihydroisoxazolo[5,4-b]pyridin-6(5H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 10986150 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.094947  H Acceptors
H Donor LogD (pH = 5.5) 0.15456809 
LogD (pH = 7.4) 0.1494821  Log P 0.15776399 
Molar Refractivity 67.5449 cm3 Polarizability 24.064045 Å3
Polar Surface Area 83.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.21  LOG S -2.49 
Polar Surface Area 83.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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