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

ChemBase ID: 489249
Molecular Formular: C19H22N6O2
Molecular Mass: 366.41698
Monoisotopic Mass: 366.18042397
SMILES and InChIs

SMILES:
n1(c(n[nH]c1=O)C1CCN(c2nc(ccn2)OC)CC1)Cc1ccccc1
Canonical SMILES:
COc1ccnc(n1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
InChI:
InChI=1S/C19H22N6O2/c1-27-16-7-10-20-18(21-16)24-11-8-15(9-12-24)17-22-23-19(26)25(17)13-14-5-3-2-4-6-14/h2-7,10,15H,8-9,11-13H2,1H3,(H,23,26)
InChIKey:
CTTVRSXAWNUNKU-UHFFFAOYSA-N

Cite this record

CBID:489249 http://www.chembase.cn/molecule-489249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzyl-3-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-benzyl-5-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
Synonyms
4-benzyl-5-[1-(4-methoxy-2-pyrimidinyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 37034219 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 10.499121  H Acceptors
H Donor LogD (pH = 5.5) 2.9080007 
LogD (pH = 7.4) 2.9571085  Log P 2.9580986 
Molar Refractivity 102.2867 cm3 Polarizability 38.160164 Å3
Polar Surface Area 82.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.16  LOG S -3.72 
Polar Surface Area 88.93 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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