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4-ethyl-3-{1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 470570
Molecular Formular: C16H23N5O4
Molecular Mass: 349.38492
Monoisotopic Mass: 349.17500424
SMILES and InChIs

SMILES:
n1(c(nn(c1=O)C)C1CN(C(=O)CCc2cc(no2)O)CCC1)CC
Canonical SMILES:
CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CCc1onc(c1)O
InChI:
InChI=1S/C16H23N5O4/c1-3-21-15(17-19(2)16(21)24)11-5-4-8-20(10-11)14(23)7-6-12-9-13(22)18-25-12/h9,11H,3-8,10H2,1-2H3,(H,18,22)
InChIKey:
UTGYXUQCRMIRLT-UHFFFAOYSA-N

Cite this record

CBID:470570 http://www.chembase.cn/molecule-470570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-3-{1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-ethyl-5-{1-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
Synonyms
4-ethyl-5-{1-[3-(3-hydroxyisoxazol-5-yl)propanoyl]piperidin-3-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33976637 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 5.969507  H Acceptors
H Donor LogD (pH = 5.5) 0.6868956 
LogD (pH = 7.4) -0.5236262  Log P 0.8121691 
Molar Refractivity 90.6419 cm3 Polarizability 33.82264 Å3
Polar Surface Area 102.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.23  LOG S -2.01 
Polar Surface Area 106.39 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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