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5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

ChemBase ID: 341459
Molecular Formular: C16H15N5O5S
Molecular Mass: 389.3858
Monoisotopic Mass: 389.07938961
SMILES and InChIs

SMILES:
S(=O)(=O)(N1Cc2n(nc(c2)C(=O)O)CC1)c1cc(c2nc(on2)C)ccc1
Canonical SMILES:
Cc1onc(n1)c1cccc(c1)S(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)O
InChI:
InChI=1S/C16H15N5O5S/c1-10-17-15(19-26-10)11-3-2-4-13(7-11)27(24,25)20-5-6-21-12(9-20)8-14(18-21)16(22)23/h2-4,7-8H,5-6,9H2,1H3,(H,22,23)
InChIKey:
OPNIEDAHMBSFRB-UHFFFAOYSA-N

Cite this record

CBID:341459 http://www.chembase.cn/molecule-341459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
IUPAC Traditional name
5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
Synonyms
5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14022261 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 3.1644385  H Acceptors
H Donor LogD (pH = 5.5) -1.0858614 
LogD (pH = 7.4) -2.273875  Log P 1.2284167 
Molar Refractivity 116.7859 cm3 Polarizability 36.45964 Å3
Polar Surface Area 131.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.26  LOG S -3.12 
Polar Surface Area 131.42 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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