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

ChemBase ID: 510159
Molecular Formular: C21H31FN4O
Molecular Mass: 374.4954432
Monoisotopic Mass: 374.24818985
SMILES and InChIs

SMILES:
c1(c(n(nc1C)CC)C)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
Canonical SMILES:
OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1c(C)nn(c1C)CC
InChI:
InChI=1S/C21H31FN4O/c1-4-26-17(3)21(16(2)23-26)15-24-10-11-25(20(14-24)9-12-27)13-18-5-7-19(22)8-6-18/h5-8,20,27H,4,9-15H2,1-3H3
InChIKey:
OQISGCJJANWZFL-UHFFFAOYSA-N

Cite this record

CBID:510159 http://www.chembase.cn/molecule-510159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
IUPAC Traditional name
2-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
Synonyms
2-[4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-fluorobenzyl)-2-piperazinyl]ethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40481357 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.921743  H Acceptors
H Donor LogD (pH = 5.5) -0.24189165 
LogD (pH = 7.4) 1.5163133  Log P 2.1741614 
Molar Refractivity 119.7009 cm3 Polarizability 41.177464 Å3
Polar Surface Area 44.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.0  LOG S -2.69 
Polar Surface Area 44.53 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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