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2-{4-[2-(pyridin-3-yl)-1H-imidazol-1-yl]phenyl}-1H-1,3-benzodiazole

ChemBase ID: 341104
Molecular Formular: C21H15N5
Molecular Mass: 337.3773
Monoisotopic Mass: 337.13274551
SMILES and InChIs

SMILES:
c1(n(c2ccc(c3nc4c([nH]3)cccc4)cc2)ccn1)c1cnccc1
Canonical SMILES:
c1ccc(cn1)c1nccn1c1ccc(cc1)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C21H15N5/c1-2-6-19-18(5-1)24-20(25-19)15-7-9-17(10-8-15)26-13-12-23-21(26)16-4-3-11-22-14-16/h1-14H,(H,24,25)
InChIKey:
IBRNFQOPOKBKGO-UHFFFAOYSA-N

Cite this record

CBID:341104 http://www.chembase.cn/molecule-341104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[2-(pyridin-3-yl)-1H-imidazol-1-yl]phenyl}-1H-1,3-benzodiazole
IUPAC Traditional name
2-{4-[2-(pyridin-3-yl)imidazol-1-yl]phenyl}-1H-1,3-benzodiazole
Synonyms
2-[4-(2-pyridin-3-yl-1H-imidazol-1-yl)phenyl]-1H-benzimidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13973499 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.627476  H Acceptors
H Donor LogD (pH = 5.5) 3.3429208 
LogD (pH = 7.4) 3.844992  Log P 3.8545365 
Molar Refractivity 130.9632 cm3 Polarizability 41.527405 Å3
Polar Surface Area 59.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.38  LOG S -5.4 
Polar Surface Area 59.39 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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