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1-{2-[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-methyl-1,2-dihydropyridin-2-one

ChemBase ID: 323318
Molecular Formular: C17H16N4O3
Molecular Mass: 324.33394
Monoisotopic Mass: 324.12224039
SMILES and InChIs

SMILES:
n1(c(ncn1)CCn1c(=O)cccc1C)c1cc2c(OCO2)cc1
Canonical SMILES:
Cc1cccc(=O)n1CCc1ncnn1c1ccc2c(c1)OCO2
InChI:
InChI=1S/C17H16N4O3/c1-12-3-2-4-17(22)20(12)8-7-16-18-10-19-21(16)13-5-6-14-15(9-13)24-11-23-14/h2-6,9-10H,7-8,11H2,1H3
InChIKey:
NGBSRPQMXKIRSI-UHFFFAOYSA-N

Cite this record

CBID:323318 http://www.chembase.cn/molecule-323318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-methyl-1,2-dihydropyridin-2-one
IUPAC Traditional name
1-{2-[2-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]ethyl}-6-methylpyridin-2-one
Synonyms
1-{2-[1-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-methylpyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11417931 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Rotatable Bonds H Acceptors
H Donor Log P 1.93 
LOG S -3.21  Polar Surface Area 71.17 Å2
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 1.4997569 
LogD (pH = 7.4) 1.4997948  Log P 1.4997953 
Molar Refractivity 90.7028 cm3 Polarizability 33.724922 Å3
Polar Surface Area 69.48 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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