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7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

ChemBase ID: 470117
Molecular Formular: C10H18N4
Molecular Mass: 194.27672
Monoisotopic Mass: 194.1531466
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

Cite this record

CBID:470117 http://www.chembase.cn/molecule-470117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
IUPAC Traditional name
7-(2-methylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
Synonyms
7-isobutyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.6508317  LogD (pH = 7.4) -0.9784681 
Log P 0.44235438  Molar Refractivity 58.47 cm3
Polarizability 21.632591 Å3 Polar Surface Area 33.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.29  LOG S -0.83 
Polar Surface Area 33.95 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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