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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
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ChemBase ID:
320683
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Molecular Formular:
C17H16N6O3
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Molecular Mass:
352.34734
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Monoisotopic Mass:
352.1283884
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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
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Cite this record
CBID:320683 http://www.chembase.cn/molecule-320683.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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methyl 5-(3-phenyl-1,2,3-triazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
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Synonyms
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methyl 5-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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0.98631823
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LogD (pH = 7.4)
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0.98631865
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Log P
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0.98631865
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Molar Refractivity
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104.6038 cm3
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Polarizability
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35.055374 Å3
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Polar Surface Area
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95.14 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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1.5
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LOG S
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-3.05
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Polar Surface Area
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95.14 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent