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2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

ChemBase ID: 420201
Molecular Formular: C16H17FN8O
Molecular Mass: 356.3575832
Monoisotopic Mass: 356.15093542
SMILES and InChIs

SMILES:
n1n(nnc1c1ccc(cc1)F)CC(=O)NCc1nn2c(c1)CNCC2
Canonical SMILES:
O=C(Cn1nnc(n1)c1ccc(cc1)F)NCc1nn2c(c1)CNCC2
InChI:
InChI=1S/C16H17FN8O/c17-12-3-1-11(2-4-12)16-20-23-25(22-16)10-15(26)19-8-13-7-14-9-18-5-6-24(14)21-13/h1-4,7,18H,5-6,8-10H2,(H,19,26)
InChIKey:
IJZHUMGHUHDYFS-UHFFFAOYSA-N

Cite this record

CBID:420201 http://www.chembase.cn/molecule-420201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
IUPAC Traditional name
2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
Synonyms
2-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 25939158 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 12.466534  H Acceptors
H Donor LogD (pH = 5.5) -1.3459682 
LogD (pH = 7.4) 0.33011308  Log P 0.75683254 
Molar Refractivity 125.8064 cm3 Polarizability 34.769672 Å3
Polar Surface Area 102.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.53  LOG S -2.66 
Polar Surface Area 102.55 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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