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2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

ChemBase ID: 865613
Molecular Formular: C16H16FN5O2
Molecular Mass: 329.3289432
Monoisotopic Mass: 329.128803
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(cc2)F)COCC(=O)N1Cc2c([nH]cn2)CC1
Canonical SMILES:
Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCc2c(C1)nc[nH]2
InChI:
InChI=1S/C16H16FN5O2/c17-10-1-2-12-13(5-10)21-15(20-12)7-24-8-16(23)22-4-3-11-14(6-22)19-9-18-11/h1-2,5,9H,3-4,6-8H2,(H,18,19)(H,20,21)
InChIKey:
OTKRIXGBWHUSII-UHFFFAOYSA-N

Cite this record

CBID:865613 http://www.chembase.cn/molecule-865613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
IUPAC Traditional name
2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
Synonyms
5-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66707982 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 11.235056  H Acceptors
H Donor LogD (pH = 5.5) -0.71617645 
LogD (pH = 7.4) -0.12952556  Log P -0.111794904 
Molar Refractivity 84.1219 cm3 Polarizability 32.96296 Å3
Polar Surface Area 86.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.2  LOG S -2.63 
Polar Surface Area 86.9 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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