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4-benzyl-1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
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ChemBase ID:
470621
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Molecular Formular:
C20H27N5O2
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Molecular Mass:
369.46068
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Monoisotopic Mass:
369.21647513
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SMILES and InChIs
SMILES:
n1(c(=O)n(nc1C1CCNCC1)CC1ON=C(C1)CC)Cc1ccccc1
Canonical SMILES:
CCC1=NOC(C1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
InChI:
InChI=1S/C20H27N5O2/c1-2-17-12-18(27-23-17)14-25-20(26)24(13-15-6-4-3-5-7-15)19(22-25)16-8-10-21-11-9-16/h3-7,16,18,21H,2,8-14H2,1H3
InChIKey:
QQICUOBAGLSJES-UHFFFAOYSA-N
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Cite this record
CBID:470621 http://www.chembase.cn/molecule-470621.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-benzyl-1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
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IUPAC Traditional name
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4-benzyl-2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
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Synonyms
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4-benzyl-2-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-5-piperidin-4-yl-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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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.49839848
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LogD (pH = 7.4)
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0.16748054
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Log P
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2.7363849
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Molar Refractivity
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102.9704 cm3
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Polarizability
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39.944324 Å3
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Polar Surface Area
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69.53 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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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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Log P
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1.28
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LOG S
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-2.99
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Polar Surface Area
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73.44 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent