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5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

ChemBase ID: 340155
Molecular Formular: C19H16FN5O
Molecular Mass: 349.3616432
Monoisotopic Mass: 349.13388838
SMILES and InChIs

SMILES:
c12c(n[nH]c1CCN(C2)Cc1cc2c(non2)cc1)c1c(F)cccc1
Canonical SMILES:
Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)non2
InChI:
InChI=1S/C19H16FN5O/c20-15-4-2-1-3-13(15)19-14-11-25(8-7-16(14)21-22-19)10-12-5-6-17-18(9-12)24-26-23-17/h1-6,9H,7-8,10-11H2,(H,21,22)
InChIKey:
WXGMUZUSFSGXCW-UHFFFAOYSA-N

Cite this record

CBID:340155 http://www.chembase.cn/molecule-340155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
IUPAC Traditional name
5-{[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
Synonyms
5-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13831336 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 14.069689  H Acceptors
H Donor LogD (pH = 5.5) 1.2422075 
LogD (pH = 7.4) 2.8652632  Log P 3.200288 
Molar Refractivity 97.2556 cm3 Polarizability 38.05307 Å3
Polar Surface Area 70.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.8  LOG S -3.7 
Polar Surface Area 70.84 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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