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{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}(ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

ChemBase ID: 420043
Molecular Formular: C16H18ClN5O
Molecular Mass: 331.80002
Monoisotopic Mass: 331.1199879
SMILES and InChIs

SMILES:
n1(ncc(c1)CN(Cc1nc(on1)C)CC)c1cc(Cl)ccc1
Canonical SMILES:
CCN(Cc1noc(n1)C)Cc1cnn(c1)c1cccc(c1)Cl
InChI:
InChI=1S/C16H18ClN5O/c1-3-21(11-16-19-12(2)23-20-16)9-13-8-18-22(10-13)15-6-4-5-14(17)7-15/h4-8,10H,3,9,11H2,1-2H3
InChIKey:
UVIRYMYEUVIYKT-UHFFFAOYSA-N

Cite this record

CBID:420043 http://www.chembase.cn/molecule-420043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}(ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
IUPAC Traditional name
{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}(ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
Synonyms
N-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

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) 2.83001  LogD (pH = 7.4) 3.0347705 
Log P 3.038119  Molar Refractivity 91.6959 cm3
Polarizability 34.632195 Å3 Polar Surface Area 59.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.87  LOG S -3.06 
Polar Surface Area 59.98 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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