1-methyl-4-({5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperazine

• ChemBase ID: 559682
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c1(c2nc(no2)CN2CCN(CC2)C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C16H20N6OS/c1-11-3-4-14(24-11)12-9-13(19-18-12)16-17-15(20-23-16)10-22-7-5-21(2)6-8-22/h3-4,9H,5-8,10H2,1-2H3,(H,18,19)
• InChIKey: IOOVRNNDDUBIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• IUPAC Traditional name: 1-methyl-4-({5-[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• Synonyms: 1-methyl-4-({5-[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.739429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47502518
• LogD (pH = 7.4): 2.1505702
• Log P: 2.3782713
• Molar Refractivity: 106.1545 cm^3
• Polarizability: 37.281704 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.71
• LOG S: -2.16
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4