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methyl 2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzoate

ChemBase ID: 341124
Molecular Formular: C19H24N4O4
Molecular Mass: 372.41826
Monoisotopic Mass: 372.17975527
SMILES and InChIs

SMILES:
n1(c(=O)n(nc1C1CCN(C(=O)c2c(C(=O)OC)cccc2)CC1)C)CC
Canonical SMILES:
COC(=O)c1ccccc1C(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
InChI:
InChI=1S/C19H24N4O4/c1-4-23-16(20-21(2)19(23)26)13-9-11-22(12-10-13)17(24)14-7-5-6-8-15(14)18(25)27-3/h5-8,13H,4,9-12H2,1-3H3
InChIKey:
UMCBDAOTLJEROU-UHFFFAOYSA-N

Cite this record

CBID:341124 http://www.chembase.cn/molecule-341124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzoate
IUPAC Traditional name
methyl 2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzoate
Synonyms
methyl 2-{[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}benzoate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.8154732  LogD (pH = 7.4) 1.8154732 
Log P 1.8154732  Molar Refractivity 100.4009 cm3
Polarizability 37.67679 Å3 Polar Surface Area 82.52 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.35  LOG S -2.07 
Polar Surface Area 86.43 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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