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2-methoxy-3-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline

ChemBase ID: 410076
Molecular Formular: C18H15N5O
Molecular Mass: 317.3446
Monoisotopic Mass: 317.12766013
SMILES and InChIs

SMILES:
n1(c2nc(c(c3c(nc4c(c3)cccc4)OC)cc2)C)cnnc1
Canonical SMILES:
COc1nc2ccccc2cc1c1ccc(nc1C)n1cnnc1
InChI:
InChI=1S/C18H15N5O/c1-12-14(7-8-17(21-12)23-10-19-20-11-23)15-9-13-5-3-4-6-16(13)22-18(15)24-2/h3-11H,1-2H3
InChIKey:
PCFGUTADOMFRBO-UHFFFAOYSA-N

Cite this record

CBID:410076 http://www.chembase.cn/molecule-410076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-3-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
IUPAC Traditional name
2-methoxy-3-[2-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]quinoline
Synonyms
2-methoxy-3-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]quinoline

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)
Polarizability 36.853172 Å3 Polar Surface Area 65.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 2.5085163  LogD (pH = 7.4) 2.5255585 
Log P 2.5257802  Molar Refractivity 102.8049 cm3
Polar Surface Area 65.72 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 2.22  LOG S -3.41 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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