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1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperazine

ChemBase ID: 865555
Molecular Formular: C17H20N6O2S
Molecular Mass: 372.4447
Monoisotopic Mass: 372.13684491
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
Canonical SMILES:
Cc1onc(n1)CN1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(s1)C
InChI:
InChI=1S/C17H20N6O2S/c1-11-3-4-15(26-11)13-9-14(20-19-13)17(24)23-7-5-22(6-8-23)10-16-18-12(2)25-21-16/h3-4,9H,5-8,10H2,1-2H3,(H,19,20)
InChIKey:
RTEQHOAZAFGNTB-UHFFFAOYSA-N

Cite this record

CBID:865555 http://www.chembase.cn/molecule-865555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperazine
IUPAC Traditional name
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperazine
Synonyms
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperazine

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 8.96295  H Acceptors
H Donor LogD (pH = 5.5) 1.7974325 
LogD (pH = 7.4) 1.8023239  Log P 1.8139206 
Molar Refractivity 100.4353 cm3 Polarizability 37.864723 Å3
Polar Surface Area 91.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.48  LOG S -2.33 
Polar Surface Area 91.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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