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2-(4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

ChemBase ID: 420304
Molecular Formular: C19H27ClN4O
Molecular Mass: 362.89688
Monoisotopic Mass: 362.18733918
SMILES and InChIs

SMILES:
n1(ncc(c1)CN1CC(N(CC1)C(C)C)CCO)c1cc(Cl)ccc1
Canonical SMILES:
OCCC1CN(CCN1C(C)C)Cc1cnn(c1)c1cccc(c1)Cl
InChI:
InChI=1S/C19H27ClN4O/c1-15(2)23-8-7-22(14-19(23)6-9-25)12-16-11-21-24(13-16)18-5-3-4-17(20)10-18/h3-5,10-11,13,15,19,25H,6-9,12,14H2,1-2H3
InChIKey:
MOIKBLKKCAKJBH-UHFFFAOYSA-N

Cite this record

CBID:420304 http://www.chembase.cn/molecule-420304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
IUPAC Traditional name
2-(4-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-1-isopropylpiperazin-2-yl)ethanol
Synonyms
2-(4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-isopropyl-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)
Acid pKa 15.921745  H Acceptors
H Donor LogD (pH = 5.5) -0.3462589 
LogD (pH = 7.4) 1.3694279  Log P 2.654633 
Molar Refractivity 103.8126 cm3 Polarizability 40.62555 Å3
Polar Surface Area 44.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.89  LOG S -2.55 
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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INTERNET

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