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1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
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ChemBase ID:
410028
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Molecular Formular:
C17H17FN6OS
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Molecular Mass:
372.4198832
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Monoisotopic Mass:
372.11685841
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SMILES and InChIs
SMILES:
c12c(n[nH]c1CCN(C2)C(=O)CSc1n(cnn1)C)c1c(F)cccc1
Canonical SMILES:
O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)CSc1nncn1C
InChI:
InChI=1S/C17H17FN6OS/c1-23-10-19-22-17(23)26-9-15(25)24-7-6-14-12(8-24)16(21-20-14)11-4-2-3-5-13(11)18/h2-5,10H,6-9H2,1H3,(H,20,21)
InChIKey:
BSHZNPJNQCTOJG-UHFFFAOYSA-N
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Cite this record
CBID:410028 http://www.chembase.cn/molecule-410028.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
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IUPAC Traditional name
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1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
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Synonyms
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3-(2-fluorophenyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-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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13.335523
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.1729919
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LogD (pH = 7.4)
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1.1731467
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Log P
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1.1731492
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Molar Refractivity
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100.7838 cm3
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Polarizability
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37.81798 Å3
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Polar Surface Area
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79.7 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.31
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LOG S
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-3.49
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Polar Surface Area
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79.7 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent