5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 376501
• Molecular Formular: C13H11F3N4O2S
• Molecular Mass: 344.3122496
• Monoisotopic Mass: 344.05548127
• SMILES: c12c(nn(c1sc(c1nc(no1)C1COCC1)c2)C)C(F)(F)F
• Canonical SMILES: Cn1nc(c2c1sc(c2)c1onc(n1)C1COCC1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N4O2S/c1-20-12-7(9(18-20)13(14,15)16)4-8(23-12)11-17-10(19-22-11)6-2-3-21-5-6/h4,6H,2-3,5H2,1H3
• InChIKey: XGOGJTYMXCWYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 1-methyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.943418
• LogD (pH = 7.4): 2.943418
• Log P: 2.943418
• Molar Refractivity: 97.043 cm^3
• Polarizability: 28.446295 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.27
• LOG S: -4.5
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3