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3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

ChemBase ID: 470118
Molecular Formular: C14H16N8O2
Molecular Mass: 328.32924
Monoisotopic Mass: 328.13962179
SMILES and InChIs

SMILES:
n1c(noc1CN(C(=O)CCc1nc([nH]n1)N)C)c1cnccc1
Canonical SMILES:
O=C(N(Cc1onc(n1)c1cccnc1)C)CCc1n[nH]c(n1)N
InChI:
InChI=1S/C14H16N8O2/c1-22(12(23)5-4-10-17-14(15)20-19-10)8-11-18-13(21-24-11)9-3-2-6-16-7-9/h2-3,6-7H,4-5,8H2,1H3,(H3,15,17,19,20)
InChIKey:
MWGRVWJYMHAJSR-UHFFFAOYSA-N

Cite this record

CBID:470118 http://www.chembase.cn/molecule-470118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
IUPAC Traditional name
3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
Synonyms
3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 8.454681  H Acceptors
H Donor LogD (pH = 5.5) 0.33249894 
LogD (pH = 7.4) 0.33424333  Log P 0.37035418 
Molar Refractivity 98.0364 cm3 Polarizability 31.982615 Å3
Polar Surface Area 139.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.52  LOG S -2.46 
Polar Surface Area 139.71 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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