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3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
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ChemBase ID:
460049
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Molecular Formular:
C12H14F3N5O
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Molecular Mass:
301.2676696
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Monoisotopic Mass:
301.11504475
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SMILES and InChIs
SMILES:
n1c(n(nc1C1CCOCC1)CC(F)(F)F)c1c[nH]nc1
Canonical SMILES:
FC(Cn1nc(nc1c1c[nH]nc1)C1CCOCC1)(F)F
InChI:
InChI=1S/C12H14F3N5O/c13-12(14,15)7-20-11(9-5-16-17-6-9)18-10(19-20)8-1-3-21-4-2-8/h5-6,8H,1-4,7H2,(H,16,17)
InChIKey:
MYKDHKRYVDBMBJ-UHFFFAOYSA-N
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Cite this record
CBID:460049 http://www.chembase.cn/molecule-460049.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
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IUPAC Traditional name
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3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
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Synonyms
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5-(1H-pyrazol-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
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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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10.603645
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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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LogD (pH = 5.5)
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1.7950495
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LogD (pH = 7.4)
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1.7948314
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Log P
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1.7951013
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Molar Refractivity
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91.7497 cm3
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Polarizability
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25.485792 Å3
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Polar Surface Area
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68.62 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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1
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Log P
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1.82
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LOG S
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-2.95
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Polar Surface Area
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68.62 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