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N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}oxan-4-amine

ChemBase ID: 320043
Molecular Formular: C23H26FN3O2
Molecular Mass: 395.4698432
Monoisotopic Mass: 395.20090531
SMILES and InChIs

SMILES:
n1(nc(c(c1)CNC1CCOCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
Canonical SMILES:
COc1ccc(cc1F)c1nn(cc1CNC1CCOCC1)c1ccccc1C
InChI:
InChI=1S/C23H26FN3O2/c1-16-5-3-4-6-21(16)27-15-18(14-25-19-9-11-29-12-10-19)23(26-27)17-7-8-22(28-2)20(24)13-17/h3-8,13,15,19,25H,9-12,14H2,1-2H3
InChIKey:
WBUKOZYGRBCTAF-UHFFFAOYSA-N

Cite this record

CBID:320043 http://www.chembase.cn/molecule-320043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}oxan-4-amine
IUPAC Traditional name
N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}oxan-4-amine
Synonyms
N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-2H-pyran-4-amine

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)
H Acceptors H Donor
LogD (pH = 5.5) 0.9186641  LogD (pH = 7.4) 1.899729 
Log P 4.110127  Molar Refractivity 112.6282 cm3
Polarizability 44.828323 Å3 Polar Surface Area 48.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.53  LOG S -4.77 
Polar Surface Area 48.31 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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