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5-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

ChemBase ID: 370255
Molecular Formular: C17H23N3O5S
Molecular Mass: 381.44662
Monoisotopic Mass: 381.13584185
SMILES and InChIs

SMILES:
S(=O)(=O)(N1Cc2n(nc(c2)C(=O)O)CC1)C[C@@]12C([C@@H](CC1=O)CC2)(C)C
Canonical SMILES:
O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)O)(C)C
InChI:
InChI=1S/C17H23N3O5S/c1-16(2)11-3-4-17(16,14(21)7-11)10-26(24,25)19-5-6-20-12(9-19)8-13(18-20)15(22)23/h8,11H,3-7,9-10H2,1-2H3,(H,22,23)/t11-,17-/m1/s1
InChIKey:
IXLXVHHGABLDKG-PIGZYNQJSA-N

Cite this record

CBID:370255 http://www.chembase.cn/molecule-370255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
IUPAC Traditional name
5-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
Synonyms
5-({[(1S*,4R*)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl}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 18242468 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 3.164959  H Acceptors
H Donor LogD (pH = 5.5) -1.5114899 
LogD (pH = 7.4) -2.6521978  Log P 0.79932594 
Molar Refractivity 104.2982 cm3 Polarizability 36.763817 Å3
Polar Surface Area 109.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.57  LOG S -3.32 
Polar Surface Area 109.57 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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