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5-(3-{[(1,4-dithiepan-6-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

ChemBase ID: 340633
Molecular Formular: C15H24N4OS2
Molecular Mass: 340.50726
Monoisotopic Mass: 340.13915341
SMILES and InChIs

SMILES:
c1c(N2CC(CNC3CSCCSC3)CC2)cnn(c1=O)C
Canonical SMILES:
Cn1ncc(cc1=O)N1CCC(C1)CNC1CSCCSC1
InChI:
InChI=1S/C15H24N4OS2/c1-18-15(20)6-14(8-17-18)19-3-2-12(9-19)7-16-13-10-21-4-5-22-11-13/h6,8,12-13,16H,2-5,7,9-11H2,1H3
InChIKey:
COICOKHSRMSHEB-UHFFFAOYSA-N

Cite this record

CBID:340633 http://www.chembase.cn/molecule-340633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-{[(1,4-dithiepan-6-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
IUPAC Traditional name
5-{3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3-one
Synonyms
5-{3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3(2H)-one

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)
H Acceptors H Donor
LogD (pH = 5.5) -2.9657388  LogD (pH = 7.4) -2.327161 
Log P 0.25728297  Molar Refractivity 97.1858 cm3
Polarizability 36.65742 Å3 Polar Surface Area 47.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.99  LOG S -2.53 
Polar Surface Area 50.16 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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