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5-(piperazin-1-yl)-2-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one

ChemBase ID: 470700
Molecular Formular: C18H20N6O
Molecular Mass: 336.391
Monoisotopic Mass: 336.16985929
SMILES and InChIs

SMILES:
n1(c(=O)cc(cn1)N1CCNCC1)Cc1c(n2nccc2)cccc1
Canonical SMILES:
O=c1cc(cnn1Cc1ccccc1n1cccn1)N1CCNCC1
InChI:
InChI=1S/C18H20N6O/c25-18-12-16(22-10-7-19-8-11-22)13-21-24(18)14-15-4-1-2-5-17(15)23-9-3-6-20-23/h1-6,9,12-13,19H,7-8,10-11,14H2
InChIKey:
IRBQXWLXWIBWKB-UHFFFAOYSA-N

Cite this record

CBID:470700 http://www.chembase.cn/molecule-470700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(piperazin-1-yl)-2-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydropyridazin-3-one
IUPAC Traditional name
5-(piperazin-1-yl)-2-{[2-(pyrazol-1-yl)phenyl]methyl}pyridazin-3-one
Synonyms
5-piperazin-1-yl-2-[2-(1H-pyrazol-1-yl)benzyl]pyridazin-3(2H)-one

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)
H Acceptors H Donor
LogD (pH = 5.5) -2.1485362  LogD (pH = 7.4) -0.6578822 
Log P 0.8766897  Molar Refractivity 98.2815 cm3
Polarizability 36.87438 Å3 Polar Surface Area 65.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.87  LOG S -2.4 
Polar Surface Area 67.98 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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