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1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole

ChemBase ID: 470147
Molecular Formular: C18H30N4O
Molecular Mass: 318.457
Monoisotopic Mass: 318.2419616
SMILES and InChIs

SMILES:
n1c(n(nc1C1CCOCC1)CC1CCCCC1)C1CNCC1
Canonical SMILES:
C1CCC(CC1)Cn1nc(nc1C1CCNC1)C1CCOCC1
InChI:
InChI=1S/C18H30N4O/c1-2-4-14(5-3-1)13-22-18(16-6-9-19-12-16)20-17(21-22)15-7-10-23-11-8-15/h14-16,19H,1-13H2
InChIKey:
ABBDFXDPVQAEHP-UHFFFAOYSA-N

Cite this record

CBID:470147 http://www.chembase.cn/molecule-470147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole
IUPAC Traditional name
1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-(pyrrolidin-3-yl)-1,2,4-triazole
Synonyms
1-(cyclohexylmethyl)-5-pyrrolidin-3-yl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.9057636  LogD (pH = 7.4) -0.4637924 
Log P 2.4535184  Molar Refractivity 103.3729 cm3
Polarizability 35.51112 Å3 Polar Surface Area 51.97 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.21  LOG S -2.4 
Polar Surface Area 51.97 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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