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2-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
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ChemBase ID:
470363
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Molecular Formular:
C9H13N7O3S
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Molecular Mass:
299.30962
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Monoisotopic Mass:
299.08005831
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SMILES and InChIs
SMILES:
C1(=O)NC(=O)CN1CC(=O)NCCSc1n(nnn1)C
Canonical SMILES:
O=C(CN1CC(=O)NC1=O)NCCSc1nnnn1C
InChI:
InChI=1S/C9H13N7O3S/c1-15-9(12-13-14-15)20-3-2-10-6(17)4-16-5-7(18)11-8(16)19/h2-5H2,1H3,(H,10,17)(H,11,18,19)
InChIKey:
RJKMTYGEXKUHTQ-UHFFFAOYSA-N
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Cite this record
CBID:470363 http://www.chembase.cn/molecule-470363.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
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IUPAC Traditional name
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2-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
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Synonyms
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2-(2,4-dioxoimidazolidin-1-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide
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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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9.617754
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-2.0978918
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LogD (pH = 7.4)
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-2.1004517
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Log P
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-2.0978591
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Molar Refractivity
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82.7473 cm3
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Polarizability
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26.315823 Å3
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Polar Surface Area
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122.11 Å2
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Rotatable Bonds
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6
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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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2
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Log P
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-1.95
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LOG S
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-1.03
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Polar Surface Area
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122.11 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent