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1-(3-methoxyphenyl)-4-[(trimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-one

ChemBase ID: 370025
Molecular Formular: C18H24N4O2
Molecular Mass: 328.40876
Monoisotopic Mass: 328.18992603
SMILES and InChIs

SMILES:
c1(c(n(nc1C)C)C)CN1CC(=O)N(c2cc(OC)ccc2)CC1
Canonical SMILES:
COc1cccc(c1)N1CCN(CC1=O)Cc1c(C)nn(c1C)C
InChI:
InChI=1S/C18H24N4O2/c1-13-17(14(2)20(3)19-13)11-21-8-9-22(18(23)12-21)15-6-5-7-16(10-15)24-4/h5-7,10H,8-9,11-12H2,1-4H3
InChIKey:
QOHPTNZWDHNMKM-UHFFFAOYSA-N

Cite this record

CBID:370025 http://www.chembase.cn/molecule-370025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methoxyphenyl)-4-[(trimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-one
IUPAC Traditional name
1-(3-methoxyphenyl)-4-[(trimethylpyrazol-4-yl)methyl]piperazin-2-one
Synonyms
1-(3-methoxyphenyl)-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-piperazinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 17.52779  H Acceptors
H Donor LogD (pH = 5.5) 0.64958096 
LogD (pH = 7.4) 1.110016  Log P 1.1205893 
Molar Refractivity 105.2173 cm3 Polarizability 35.732616 Å3
Polar Surface Area 50.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.57  LOG S -2.94 
Polar Surface Area 50.6 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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