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4-ethyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 370613
Molecular Formular: C20H27N5O2
Molecular Mass: 369.46068
Monoisotopic Mass: 369.21647513
SMILES and InChIs

SMILES:
n1(c(=O)n(nc1CC1CCNCC1)CC1ON=C(C1)c1ccccc1)CC
Canonical SMILES:
CCn1c(CC2CCNCC2)nn(c1=O)CC1ON=C(C1)c1ccccc1
InChI:
InChI=1S/C20H27N5O2/c1-2-24-19(12-15-8-10-21-11-9-15)22-25(20(24)26)14-17-13-18(23-27-17)16-6-4-3-5-7-16/h3-7,15,17,21H,2,8-14H2,1H3
InChIKey:
FZOMNGJWLLLICR-UHFFFAOYSA-N

Cite this record

CBID:370613 http://www.chembase.cn/molecule-370613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-ethyl-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
Synonyms
4-ethyl-2-[(3-phenyl-4,5-dihydroisoxazol-5-yl)methyl]-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.97061634  LogD (pH = 7.4) -0.4934356 
Log P 2.2813988  Molar Refractivity 103.3206 cm3
Polarizability 39.93346 Å3 Polar Surface Area 69.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.43  LOG S -3.97 
Polar Surface Area 73.44 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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