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3-[5-(1-methyl-1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile

ChemBase ID: 320737
Molecular Formular: C18H16N6O
Molecular Mass: 332.35924
Monoisotopic Mass: 332.13855916
SMILES and InChIs

SMILES:
c12c(n[nH]c2CCN(C(=O)c2n(cnc2)C)C1)c1cc(C#N)ccc1
Canonical SMILES:
N#Cc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cncn1C
InChI:
InChI=1S/C18H16N6O/c1-23-11-20-9-16(23)18(25)24-6-5-15-14(10-24)17(22-21-15)13-4-2-3-12(7-13)8-19/h2-4,7,9,11H,5-6,10H2,1H3,(H,21,22)
InChIKey:
BJFOOCCWSXLOIS-UHFFFAOYSA-N

Cite this record

CBID:320737 http://www.chembase.cn/molecule-320737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5-(1-methyl-1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
IUPAC Traditional name
3-[5-(3-methylimidazole-4-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
Synonyms
3-{5-[(1-methyl-1H-imidazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}benzonitrile

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 14.030508  H Acceptors
H Donor LogD (pH = 5.5) 0.83530265 
LogD (pH = 7.4) 0.94371545  Log P 0.9454626 
Molar Refractivity 94.7421 cm3 Polarizability 35.712112 Å3
Polar Surface Area 90.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.79  LOG S -2.56 
Polar Surface Area 90.6 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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