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methyl 5-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ChemBase ID: 320683
Molecular Formular: C17H16N6O3
Molecular Mass: 352.34734
Monoisotopic Mass: 352.1283884
SMILES and InChIs

SMILES:
c1(n(nnc1)c1ccccc1)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
Canonical SMILES:
COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cnnn1c1ccccc1
InChI:
InChI=1S/C17H16N6O3/c1-26-17(25)14-9-13-11-21(7-8-22(13)19-14)16(24)15-10-18-20-23(15)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
InChIKey:
WBBCQUZIKHDRJG-UHFFFAOYSA-N

Cite this record

CBID:320683 http://www.chembase.cn/molecule-320683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
IUPAC Traditional name
methyl 5-(3-phenyl-1,2,3-triazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
Synonyms
methyl 5-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11040223 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.98631823  LogD (pH = 7.4) 0.98631865 
Log P 0.98631865  Molar Refractivity 104.6038 cm3
Polarizability 35.055374 Å3 Polar Surface Area 95.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.5  LOG S -3.05 
Polar Surface Area 95.14 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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