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4-ethyl-1-[(3-fluorophenyl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
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ChemBase ID:
470682
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Molecular Formular:
C17H23FN4O
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Molecular Mass:
318.3891232
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Monoisotopic Mass:
318.1855896
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SMILES and InChIs
SMILES:
n1(c(=O)n(nc1CC1CCNCC1)Cc1cc(F)ccc1)CC
Canonical SMILES:
CCn1c(CC2CCNCC2)nn(c1=O)Cc1cccc(c1)F
InChI:
InChI=1S/C17H23FN4O/c1-2-21-16(11-13-6-8-19-9-7-13)20-22(17(21)23)12-14-4-3-5-15(18)10-14/h3-5,10,13,19H,2,6-9,11-12H2,1H3
InChIKey:
IJEVHZBMPIHRDF-UHFFFAOYSA-N
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Cite this record
CBID:470682 http://www.chembase.cn/molecule-470682.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-ethyl-1-[(3-fluorophenyl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
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IUPAC Traditional name
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4-ethyl-2-[(3-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
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Synonyms
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4-ethyl-2-(3-fluorobenzyl)-5-(4-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
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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)
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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-0.8279071
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LogD (pH = 7.4)
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-0.3709147
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Log P
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2.403656
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Molar Refractivity
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87.5433 cm3
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Polarizability
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33.392933 Å3
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Polar Surface Area
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47.94 Å2
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Rotatable Bonds
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5
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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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1
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Log P
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0.82
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LOG S
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-2.22
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Polar Surface Area
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51.85 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent