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3-(4-methylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide

ChemBase ID: 341602
Molecular Formular: C20H22N4O2
Molecular Mass: 350.41428
Monoisotopic Mass: 350.17427596
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]nc1CCNC(=O)CC(c1ccc(cc1)C)c1ccccc1
Canonical SMILES:
Cc1ccc(cc1)C(c1ccccc1)CC(=O)NCCc1n[nH]c(=O)[nH]1
InChI:
InChI=1S/C20H22N4O2/c1-14-7-9-16(10-8-14)17(15-5-3-2-4-6-15)13-19(25)21-12-11-18-22-20(26)24-23-18/h2-10,17H,11-13H2,1H3,(H,21,25)(H2,22,23,24,26)
InChIKey:
WHPYBMLOSJGFDM-UHFFFAOYSA-N

Cite this record

CBID:341602 http://www.chembase.cn/molecule-341602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
IUPAC Traditional name
3-(4-methylphenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
Synonyms
3-(4-methylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14042494 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.5548  H Acceptors
H Donor LogD (pH = 5.5) 2.78467 
LogD (pH = 7.4) 2.7579138  Log P 2.785024 
Molar Refractivity 99.6762 cm3 Polarizability 38.125515 Å3
Polar Surface Area 82.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.03  LOG S -3.49 
Polar Surface Area 90.64 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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