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6-chloro-2-{2-[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

ChemBase ID: 470283
Molecular Formular: C19H18ClN5O2
Molecular Mass: 383.83152
Monoisotopic Mass: 383.11490252
SMILES and InChIs

SMILES:
c12c(n[nH]c1CCN(C(=O)Cn1nc(ccc1=O)Cl)C2)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)Cn1nc(Cl)ccc1=O
InChI:
InChI=1S/C19H18ClN5O2/c1-12-2-4-13(5-3-12)19-14-10-24(9-8-15(14)21-22-19)18(27)11-25-17(26)7-6-16(20)23-25/h2-7H,8-11H2,1H3,(H,21,22)
InChIKey:
NPLWPNXMAWZRRM-UHFFFAOYSA-N

Cite this record

CBID:470283 http://www.chembase.cn/molecule-470283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-{2-[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
IUPAC Traditional name
6-chloro-2-{2-[3-(4-methylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyridazin-3-one
Synonyms
6-chloro-2-{2-[3-(4-methylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyridazin-3(2H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33930097 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.085104  H Acceptors
H Donor LogD (pH = 5.5) 1.7872831 
LogD (pH = 7.4) 1.7873831  Log P 1.7873844 
Molar Refractivity 104.7446 cm3 Polarizability 39.714878 Å3
Polar Surface Area 81.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.18  LOG S -3.16 
Polar Surface Area 83.88 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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