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5-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-ethyl-4-methyl-1,3-oxazole
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ChemBase ID:
341277
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Molecular Formular:
C19H19ClN4O2
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Molecular Mass:
370.83276
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Monoisotopic Mass:
370.11965355
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SMILES and InChIs
SMILES:
c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccc(cc2)Cl)c(nc(o1)CC)C
Canonical SMILES:
CCc1nc(c(o1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)C
InChI:
InChI=1S/C19H19ClN4O2/c1-3-16-21-11(2)18(26-16)19(25)24-9-8-15-14(10-24)17(23-22-15)12-4-6-13(20)7-5-12/h4-7H,3,8-10H2,1-2H3,(H,22,23)
InChIKey:
DUXJSJTVOJNHFI-UHFFFAOYSA-N
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Cite this record
CBID:341277 http://www.chembase.cn/molecule-341277.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-ethyl-4-methyl-1,3-oxazole
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IUPAC Traditional name
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5-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-ethyl-4-methyl-1,3-oxazole
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Synonyms
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3-(4-chlorophenyl)-5-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-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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14.064635
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.484974
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LogD (pH = 7.4)
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2.485066
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Log P
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2.4850671
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Molar Refractivity
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100.3423 cm3
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Polarizability
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38.536648 Å3
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Polar Surface Area
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75.02 Å2
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Rotatable Bonds
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3
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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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2.95
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LOG S
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-4.41
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Polar Surface Area
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75.02 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent