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2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethan-1-ol

ChemBase ID: 323077
Molecular Formular: C25H32N4O
Molecular Mass: 404.54778
Monoisotopic Mass: 404.25761166
SMILES and InChIs

SMILES:
c1(c(n2nccc2)ccc(c1)C)CN1CC(N(CCc2ccccc2)CC1)CCO
Canonical SMILES:
OCCC1CN(CCN1CCc1ccccc1)Cc1cc(C)ccc1n1cccn1
InChI:
InChI=1S/C25H32N4O/c1-21-8-9-25(29-13-5-12-26-29)23(18-21)19-27-15-16-28(24(20-27)11-17-30)14-10-22-6-3-2-4-7-22/h2-9,12-13,18,24,30H,10-11,14-17,19-20H2,1H3
InChIKey:
AOXVSVKJVOCOGS-UHFFFAOYSA-N

Cite this record

CBID:323077 http://www.chembase.cn/molecule-323077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethan-1-ol
IUPAC Traditional name
2-(4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethanol
Synonyms
2-[4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-1-(2-phenylethyl)-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 15.921761  H Acceptors
H Donor LogD (pH = 5.5) 0.69487566 
LogD (pH = 7.4) 2.3613968  Log P 3.8037612 
Molar Refractivity 124.2492 cm3 Polarizability 48.25432 Å3
Polar Surface Area 44.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.64  LOG S -3.49 
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

INTERNET

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