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3-(2-fluorophenyl)-5-(thian-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

ChemBase ID: 470729
Molecular Formular: C17H20FN3S
Molecular Mass: 317.4242032
Monoisotopic Mass: 317.13619688
SMILES and InChIs

SMILES:
c12c(n[nH]c1CCN(C2)C1CCSCC1)c1c(F)cccc1
Canonical SMILES:
Fc1ccccc1c1n[nH]c2c1CN(CC2)C1CCSCC1
InChI:
InChI=1S/C17H20FN3S/c18-15-4-2-1-3-13(15)17-14-11-21(8-5-16(14)19-20-17)12-6-9-22-10-7-12/h1-4,12H,5-11H2,(H,19,20)
InChIKey:
VNHWPAIWMUVZCR-UHFFFAOYSA-N

Cite this record

CBID:470729 http://www.chembase.cn/molecule-470729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-fluorophenyl)-5-(thian-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
IUPAC Traditional name
3-(2-fluorophenyl)-5-(thian-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
Synonyms
3-(2-fluorophenyl)-5-(tetrahydro-2H-thiopyran-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.069707  H Acceptors
H Donor LogD (pH = 5.5) 0.4795175 
LogD (pH = 7.4) 2.2470515  Log P 2.9784527 
Molar Refractivity 91.0193 cm3 Polarizability 35.522053 Å3
Polar Surface Area 31.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.01  LOG S -4.3 
Polar Surface Area 31.92 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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