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N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

ChemBase ID: 410316
Molecular Formular: C17H15FN6O2S
Molecular Mass: 386.4034032
Monoisotopic Mass: 386.09612297
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)c1oc(cc1)CSc1[nH]cnn1)C
Canonical SMILES:
Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C
InChI:
InChI=1S/C17H15FN6O2S/c1-24(7-15-21-12-4-2-10(18)6-13(12)22-15)16(25)14-5-3-11(26-14)8-27-17-19-9-20-23-17/h2-6,9H,7-8H2,1H3,(H,21,22)(H,19,20,23)
InChIKey:
WOWMNTNRINYJRA-UHFFFAOYSA-N

Cite this record

CBID:410316 http://www.chembase.cn/molecule-410316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
IUPAC Traditional name
N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
Synonyms
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.840238  H Acceptors
H Donor LogD (pH = 5.5) 1.0204008 
LogD (pH = 7.4) 1.1517892  Log P 1.1764189 
Molar Refractivity 100.4837 cm3 Polarizability 37.791115 Å3
Polar Surface Area 103.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.82  LOG S -2.72 
Polar Surface Area 103.7 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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