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3-(4-methylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
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ChemBase ID:
341602
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Molecular Formular:
C20H22N4O2
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Molecular Mass:
350.41428
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Monoisotopic Mass:
350.17427596
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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
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Cite this record
CBID:341602 http://www.chembase.cn/molecule-341602.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(4-methylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
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IUPAC Traditional name
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3-(4-methylphenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
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Synonyms
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3-(4-methylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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8.5548
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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2.78467
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LogD (pH = 7.4)
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2.7579138
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Log P
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2.785024
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Molar Refractivity
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99.6762 cm3
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Polarizability
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38.125515 Å3
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Polar Surface Area
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82.59 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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3
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Log P
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2.03
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LOG S
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-3.49
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Polar Surface Area
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90.64 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent