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3-(2-fluorophenyl)-5-(thian-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
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ChemBase ID:
470729
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Molecular Formular:
C17H20FN3S
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Molecular Mass:
317.4242032
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Monoisotopic Mass:
317.13619688
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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
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Cite this record
CBID:470729 http://www.chembase.cn/molecule-470729.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2-fluorophenyl)-5-(thian-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
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IUPAC Traditional name
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3-(2-fluorophenyl)-5-(thian-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
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Synonyms
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3-(2-fluorophenyl)-5-(tetrahydro-2H-thiopyran-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.069707
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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0.4795175
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LogD (pH = 7.4)
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2.2470515
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Log P
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2.9784527
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Molar Refractivity
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91.0193 cm3
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Polarizability
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35.522053 Å3
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Polar Surface Area
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31.92 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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H Acceptors
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2
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H Donor
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1
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Log P
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3.01
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LOG S
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-4.3
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Polar Surface Area
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31.92 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent