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1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

ChemBase ID: 470836
Molecular Formular: C20H24N4O2
Molecular Mass: 352.43016
Monoisotopic Mass: 352.18992603
SMILES and InChIs

SMILES:
c1(c([nH]nc1)C1CCN(C(=O)C2ON=C(C2)CC)CC1)c1ccccc1
Canonical SMILES:
CCC1=NOC(C1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
InChI:
InChI=1S/C20H24N4O2/c1-2-16-12-18(26-23-16)20(25)24-10-8-15(9-11-24)19-17(13-21-22-19)14-6-4-3-5-7-14/h3-7,13,15,18H,2,8-12H2,1H3,(H,21,22)
InChIKey:
ZRWMXIDHHMAGME-UHFFFAOYSA-N

Cite this record

CBID:470836 http://www.chembase.cn/molecule-470836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
IUPAC Traditional name
1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
Synonyms
1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.256494  H Acceptors
H Donor LogD (pH = 5.5) 2.5176034 
LogD (pH = 7.4) 2.5274658  Log P 2.527593 
Molar Refractivity 100.2752 cm3 Polarizability 39.511036 Å3
Polar Surface Area 70.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.5  LOG S -4.76 
Polar Surface Area 70.58 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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