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N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

ChemBase ID: 341310
Molecular Formular: C16H20N4O3
Molecular Mass: 316.355
Monoisotopic Mass: 316.15354052
SMILES and InChIs

SMILES:
c1(n[nH]c2c1CCC2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
Canonical SMILES:
Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1n[nH]c2c1CCC2
InChI:
InChI=1S/C16H20N4O3/c1-9-5-11(23-20-9)6-10-7-22-8-14(10)17-16(21)15-12-3-2-4-13(12)18-19-15/h5,10,14H,2-4,6-8H2,1H3,(H,17,21)(H,18,19)/t10-,14+/m1/s1
InChIKey:
AUUAHNMRZYVEIN-YGRLFVJLSA-N

Cite this record

CBID:341310 http://www.chembase.cn/molecule-341310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
IUPAC Traditional name
N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
Synonyms
N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Polar Surface Area 93.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.0238495 
H Acceptors H Donor
LogD (pH = 5.5) 0.728298  LogD (pH = 7.4) 0.72830635 
Log P 0.7283075  Molar Refractivity 85.0487 cm3
Polarizability 31.217112 Å3
Polar Surface Area 93.04 Å2 Rotatable Bonds
H Acceptors H Donor
Log P -0.24  LOG S -2.6 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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