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2-(3-cyclopentyl-5-{2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol
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ChemBase ID:
370454
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Molecular Formular:
C19H22FN5O2
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Molecular Mass:
371.4086832
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Monoisotopic Mass:
371.17575319
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SMILES and InChIs
SMILES:
n1c(nn(c1CCc1nc(no1)c1c(F)cccc1)CCO)C1CCCC1
Canonical SMILES:
OCCn1nc(nc1CCc1onc(n1)c1ccccc1F)C1CCCC1
InChI:
InChI=1S/C19H22FN5O2/c20-15-8-4-3-7-14(15)19-22-17(27-24-19)10-9-16-21-18(13-5-1-2-6-13)23-25(16)11-12-26/h3-4,7-8,13,26H,1-2,5-6,9-12H2
InChIKey:
DYIBKFPVZXYGFC-UHFFFAOYSA-N
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Cite this record
CBID:370454 http://www.chembase.cn/molecule-370454.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(3-cyclopentyl-5-{2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol
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IUPAC Traditional name
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2-(3-cyclopentyl-5-{2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-triazol-1-yl)ethanol
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Synonyms
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2-(3-cyclopentyl-5-{2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl)ethanol
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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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15.388096
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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3.7474973
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LogD (pH = 7.4)
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3.7478623
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Log P
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3.7478669
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Molar Refractivity
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121.086 cm3
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Polarizability
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37.109806 Å3
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Polar Surface Area
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89.86 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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2.51
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LOG S
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-4.05
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Polar Surface Area
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89.86 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent