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1-cyclohexyl-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one

ChemBase ID: 324010
Molecular Formular: C21H27N5O2
Molecular Mass: 381.47138
Monoisotopic Mass: 381.21647513
SMILES and InChIs

SMILES:
c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(=O)N(CC1)C1CCCCC1
Canonical SMILES:
O=C1CN(CCN1C1CCCCC1)C(=O)c1nnn(c1)Cc1ccccc1C
InChI:
InChI=1S/C21H27N5O2/c1-16-7-5-6-8-17(16)13-25-14-19(22-23-25)21(28)24-11-12-26(20(27)15-24)18-9-3-2-4-10-18/h5-8,14,18H,2-4,9-13,15H2,1H3
InChIKey:
OBMRDOZQGWVHDK-UHFFFAOYSA-N

Cite this record

CBID:324010 http://www.chembase.cn/molecule-324010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclohexyl-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one
IUPAC Traditional name
1-cyclohexyl-4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-2-one
Synonyms
1-cyclohexyl-4-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperazinone

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)
Acid pKa 18.415527  H Acceptors
H Donor LogD (pH = 5.5) 2.6881056 
LogD (pH = 7.4) 2.6881058  Log P 2.6881058 
Molar Refractivity 118.2174 cm3 Polarizability 40.405186 Å3
Polar Surface Area 71.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.05  LOG S -3.16 
Polar Surface Area 71.33 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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