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2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
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ChemBase ID:
320262
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Molecular Formular:
C13H17N5O3S2
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Molecular Mass:
355.43578
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Monoisotopic Mass:
355.07728143
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SMILES and InChIs
SMILES:
c12n(c(nn1)C)C(CN(C(=O)CNS(=O)(=O)c1sccc1)C2)C
Canonical SMILES:
O=C(N1CC(C)n2c(C1)nnc2C)CNS(=O)(=O)c1cccs1
InChI:
InChI=1S/C13H17N5O3S2/c1-9-7-17(8-11-16-15-10(2)18(9)11)12(19)6-14-23(20,21)13-4-3-5-22-13/h3-5,9,14H,6-8H2,1-2H3
InChIKey:
VCATUCSMURZERZ-UHFFFAOYSA-N
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Cite this record
CBID:320262 http://www.chembase.cn/molecule-320262.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
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IUPAC Traditional name
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2-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
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Synonyms
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N-[2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-oxoethyl]thiophene-2-sulfonamide (non-preferred name)
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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)
Acid pKa
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8.771162
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.8223829
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LogD (pH = 7.4)
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-0.8377061
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Log P
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-0.82170784
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Molar Refractivity
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85.9763 cm3
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Polarizability
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33.283752 Å3
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Polar Surface Area
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97.19 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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-0.27
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LOG S
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-2.87
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Polar Surface Area
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97.19 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent