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2-{1-[(3,4-difluorophenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol

ChemBase ID: 323818
Molecular Formular: C21H30F2N4O
Molecular Mass: 392.4859064
Monoisotopic Mass: 392.23876804
SMILES and InChIs

SMILES:
N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)Cc1cc(c(cc1)F)F
Canonical SMILES:
OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1n[nH]c(c1)CC(C)C
InChI:
InChI=1S/C21H30F2N4O/c1-15(2)9-17-11-18(25-24-17)13-26-6-7-27(19(14-26)5-8-28)12-16-3-4-20(22)21(23)10-16/h3-4,10-11,15,19,28H,5-9,12-14H2,1-2H3,(H,24,25)
InChIKey:
XAYWTQBIUHLTKC-UHFFFAOYSA-N

Cite this record

CBID:323818 http://www.chembase.cn/molecule-323818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(3,4-difluorophenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
IUPAC Traditional name
2-{1-[(3,4-difluorophenyl)methyl]-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethanol
Synonyms
2-{1-(3,4-difluorobenzyl)-4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol

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)
LogD (pH = 5.5) 1.604739  LogD (pH = 7.4) 2.915593 
Log P 3.0405912  Molar Refractivity 108.5126 cm3
Polarizability 41.017 Å3 Polar Surface Area 55.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.343021  H Acceptors
H Donor
Log P 3.82  LOG S -3.09 
Polar Surface Area 55.39 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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