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3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-1H-pyrazole
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ChemBase ID:
370934
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Molecular Formular:
C16H15N5O
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Molecular Mass:
293.3232
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Monoisotopic Mass:
293.12766013
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SMILES and InChIs
SMILES:
N1(C(=O)c2ccc(c3n[nH]cc3)cc2)Cc2c([nH]cn2)CC1
Canonical SMILES:
O=C(N1CCc2c(C1)nc[nH]2)c1ccc(cc1)c1n[nH]cc1
InChI:
InChI=1S/C16H15N5O/c22-16(21-8-6-14-15(9-21)18-10-17-14)12-3-1-11(2-4-12)13-5-7-19-20-13/h1-5,7,10H,6,8-9H2,(H,17,18)(H,19,20)
InChIKey:
YHTCUGZIARXUTQ-UHFFFAOYSA-N
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Cite this record
CBID:370934 http://www.chembase.cn/molecule-370934.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-1H-pyrazole
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IUPAC Traditional name
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3-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-1H-pyrazole
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Synonyms
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5-[4-(1H-pyrazol-3-yl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-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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12.442583
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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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LogD (pH = 5.5)
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0.4958345
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LogD (pH = 7.4)
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1.0104966
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Log P
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1.0271611
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Molar Refractivity
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83.7241 cm3
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Polarizability
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32.113575 Å3
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Polar Surface Area
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77.67 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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-0.16
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LOG S
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-2.51
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Polar Surface Area
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77.67 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