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7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
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ChemBase ID:
470117
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Molecular Formular:
C10H18N4
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Molecular Mass:
194.27672
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Monoisotopic Mass:
194.1531466
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SMILES and InChIs
SMILES:
n12c(nnc1)CCN(CC2)CC(C)C
Canonical SMILES:
CC(CN1CCn2c(CC1)nnc2)C
InChI:
InChI=1S/C10H18N4/c1-9(2)7-13-4-3-10-12-11-8-14(10)6-5-13/h8-9H,3-7H2,1-2H3
InChIKey:
QGTORKYTLDJRDS-UHFFFAOYSA-N
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Cite this record
CBID:470117 http://www.chembase.cn/molecule-470117.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
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IUPAC Traditional name
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7-(2-methylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
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Synonyms
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7-isobutyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
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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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3
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H Donor
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0
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LogD (pH = 5.5)
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-2.6508317
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LogD (pH = 7.4)
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-0.9784681
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Log P
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0.44235438
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Molar Refractivity
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58.47 cm3
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Polarizability
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21.632591 Å3
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Polar Surface Area
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33.95 Å2
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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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4
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H Donor
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0
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Log P
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0.29
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LOG S
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-0.83
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Polar Surface Area
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33.95 Å2
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Rotatable Bonds
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1
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent