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3,5-dimethyl-7-(5-methyl-2-phenylfuran-3-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
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ChemBase ID:
322554
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Molecular Formular:
C19H20N4O2
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Molecular Mass:
336.3877
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Monoisotopic Mass:
336.1586259
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SMILES and InChIs
SMILES:
c1(C(=O)N2Cc3n(c(nn3)C)C(C2)C)c(oc(c1)C)c1ccccc1
Canonical SMILES:
Cc1cc(c(o1)c1ccccc1)C(=O)N1CC(C)n2c(C1)nnc2C
InChI:
InChI=1S/C19H20N4O2/c1-12-10-22(11-17-21-20-14(3)23(12)17)19(24)16-9-13(2)25-18(16)15-7-5-4-6-8-15/h4-9,12H,10-11H2,1-3H3
InChIKey:
AAQAIQBXWYETFC-UHFFFAOYSA-N
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Cite this record
CBID:322554 http://www.chembase.cn/molecule-322554.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3,5-dimethyl-7-(5-methyl-2-phenylfuran-3-carbonyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
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IUPAC Traditional name
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3,5-dimethyl-7-(5-methyl-2-phenylfuran-3-carbonyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
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Synonyms
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3,5-dimethyl-7-(5-methyl-2-phenyl-3-furoyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
Polar Surface Area
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64.16 Å2
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Rotatable Bonds
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2
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H Acceptors
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4
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H Donor
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0
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Log P
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1.65
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LOG S
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-3.06
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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1.4883113
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LogD (pH = 7.4)
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1.4887744
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Log P
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1.4887804
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Molar Refractivity
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96.5044 cm3
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Polarizability
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36.673546 Å3
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Polar Surface Area
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64.16 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent