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4-benzyl-3-[1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 340430
Molecular Formular: C19H22N6O2
Molecular Mass: 366.41698
Monoisotopic Mass: 366.18042397
SMILES and InChIs

SMILES:
n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(nc[nH]2)C)CC1)Cc1ccccc1
Canonical SMILES:
O=C(c1[nH]cnc1C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
InChI:
InChI=1S/C19H22N6O2/c1-13-16(21-12-20-13)18(26)24-9-7-15(8-10-24)17-22-23-19(27)25(17)11-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,20,21)(H,23,27)
InChIKey:
PGAAXDAANYKJSC-UHFFFAOYSA-N

Cite this record

CBID:340430 http://www.chembase.cn/molecule-340430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzyl-3-[1-(4-methyl-1H-imidazole-5-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-benzyl-5-[1-(5-methyl-3H-imidazole-4-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
Synonyms
4-benzyl-5-{1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-piperidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

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)
Acid pKa 10.360513  H Acceptors
H Donor LogD (pH = 5.5) 0.7574399 
LogD (pH = 7.4) 0.8864553  Log P 0.88888663 
Molar Refractivity 100.7667 cm3 Polarizability 37.7215 Å3
Polar Surface Area 93.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.27  LOG S -2.95 
Polar Surface Area 99.67 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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