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5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
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ChemBase ID:
322669
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Molecular Formular:
C15H14F3N3O2
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Molecular Mass:
325.2857696
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Monoisotopic Mass:
325.10381136
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SMILES and InChIs
SMILES:
C1(c2c([nH]cn2)CCN1Cc1cc(C(F)(F)F)ccc1)C(=O)O
Canonical SMILES:
OC(=O)C1N(CCc2c1nc[nH]2)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C15H14F3N3O2/c16-15(17,18)10-3-1-2-9(6-10)7-21-5-4-11-12(20-8-19-11)13(21)14(22)23/h1-3,6,8,13H,4-5,7H2,(H,19,20)(H,22,23)
InChIKey:
BHWGXEAHBGINLO-UHFFFAOYSA-N
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Cite this record
CBID:322669 http://www.chembase.cn/molecule-322669.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
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IUPAC Traditional name
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5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
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Synonyms
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5-[3-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid
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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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1.0350922
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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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0.5943464
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LogD (pH = 7.4)
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0.04205842
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Log P
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0.6257234
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Molar Refractivity
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76.8972 cm3
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Polarizability
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28.36786 Å3
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Polar Surface Area
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69.22 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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2
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Log P
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0.92
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LOG S
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-4.43
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Polar Surface Area
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69.22 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