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2-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,4-dihydroquinolin-4-one
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ChemBase ID:
410412
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Molecular Formular:
C22H17FN4O2
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Molecular Mass:
388.3943832
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Monoisotopic Mass:
388.13355402
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SMILES and InChIs
SMILES:
c12c(n[nH]c2CCN(C(=O)c2[nH]c3c(c(=O)c2)cccc3)C1)c1cc(F)ccc1
Canonical SMILES:
Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cc(=O)c2c([nH]1)cccc2
InChI:
InChI=1S/C22H17FN4O2/c23-14-5-3-4-13(10-14)21-16-12-27(9-8-18(16)25-26-21)22(29)19-11-20(28)15-6-1-2-7-17(15)24-19/h1-7,10-11H,8-9,12H2,(H,24,28)(H,25,26)
InChIKey:
XCNHHTRXSUPEJQ-UHFFFAOYSA-N
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Cite this record
CBID:410412 http://www.chembase.cn/molecule-410412.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,4-dihydroquinolin-4-one
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IUPAC Traditional name
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2-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-quinolin-4-one
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Synonyms
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2-{[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}quinolin-4(1H)-one
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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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8.273051
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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3.1528106
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LogD (pH = 7.4)
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3.1018784
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Log P
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3.1535888
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Molar Refractivity
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110.5177 cm3
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Polarizability
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40.913643 Å3
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Polar Surface Area
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78.09 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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3
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H Donor
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2
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Log P
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1.56
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LOG S
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-3.37
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Polar Surface Area
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81.85 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