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5-(dimethylamino)-2-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

ChemBase ID: 340486
Molecular Formular: C17H23N5O2S
Molecular Mass: 361.46182
Monoisotopic Mass: 361.157246
SMILES and InChIs

SMILES:
n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCN(Cc2sccc2)CC1
Canonical SMILES:
O=C(N1CCN(CC1)Cc1cccs1)Cn1ncc(cc1=O)N(C)C
InChI:
InChI=1S/C17H23N5O2S/c1-19(2)14-10-16(23)22(18-11-14)13-17(24)21-7-5-20(6-8-21)12-15-4-3-9-25-15/h3-4,9-11H,5-8,12-13H2,1-2H3
InChIKey:
XGRQBIWUVKHTJG-UHFFFAOYSA-N

Cite this record

CBID:340486 http://www.chembase.cn/molecule-340486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(dimethylamino)-2-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
IUPAC Traditional name
5-(dimethylamino)-2-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}pyridazin-3-one
Synonyms
5-(dimethylamino)-2-{2-oxo-2-[4-(2-thienylmethyl)-1-piperazinyl]ethyl}-3(2H)-pyridazinone

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 15.59121  H Acceptors
H Donor LogD (pH = 5.5) -1.2512664 
LogD (pH = 7.4) 0.07468137  Log P 0.20519331 
Molar Refractivity 99.8046 cm3 Polarizability 37.068832 Å3
Polar Surface Area 59.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.13  LOG S -3.03 
Polar Surface Area 61.68 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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