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1-(cyclohexylmethyl)-N-(2-oxooxolan-3-yl)-1H-1,2,3-triazole-4-carboxamide

ChemBase ID: 450081
Molecular Formular: C14H20N4O3
Molecular Mass: 292.3336
Monoisotopic Mass: 292.15354052
SMILES and InChIs

SMILES:
c1(nnn(c1)CC1CCCCC1)C(=O)NC1C(=O)OCC1
Canonical SMILES:
O=C1OCCC1NC(=O)c1nnn(c1)CC1CCCCC1
InChI:
InChI=1S/C14H20N4O3/c19-13(15-11-6-7-21-14(11)20)12-9-18(17-16-12)8-10-4-2-1-3-5-10/h9-11H,1-8H2,(H,15,19)
InChIKey:
HLNSJNWRMNNGGD-UHFFFAOYSA-N

Cite this record

CBID:450081 http://www.chembase.cn/molecule-450081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(cyclohexylmethyl)-N-(2-oxooxolan-3-yl)-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
1-(cyclohexylmethyl)-N-(2-oxooxolan-3-yl)-1,2,3-triazole-4-carboxamide
Synonyms
1-(cyclohexylmethyl)-N-(2-oxotetrahydro-3-furanyl)-1H-1,2,3-triazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30670520 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.77816  H Acceptors
H Donor LogD (pH = 5.5) 1.3189481 
LogD (pH = 7.4) 1.3189323  Log P 1.3189484 
Molar Refractivity 86.1619 cm3 Polarizability 28.68865 Å3
Polar Surface Area 86.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.59  LOG S -2.95 
Polar Surface Area 86.11 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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