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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
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ChemBase ID:
341459
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Molecular Formular:
C16H15N5O5S
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Molecular Mass:
389.3858
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Monoisotopic Mass:
389.07938961
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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
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Cite this record
CBID:341459 http://www.chembase.cn/molecule-341459.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
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Synonyms
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5-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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3.1644385
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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-1.0858614
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LogD (pH = 7.4)
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-2.273875
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Log P
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1.2284167
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Molar Refractivity
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116.7859 cm3
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Polarizability
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36.45964 Å3
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Polar Surface Area
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131.42 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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1
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Log P
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1.26
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LOG S
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-3.12
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Polar Surface Area
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131.42 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent