3-{5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 389579
• Molecular Formular: C13H7F3N6OS
• Molecular Mass: 352.2944896
• Monoisotopic Mass: 352.03541453
• SMILES: c12c(nn(c1sc(c1nc(no1)c1nnccc1)c2)C)C(F)(F)F
• Canonical SMILES: Cn1nc(c2c1sc(c2)c1onc(n1)c1cccnn1)C(F)(F)F
• InChI: InChI=1S/C13H7F3N6OS/c1-22-12-6(9(20-22)13(14,15)16)5-8(24-12)11-18-10(21-23-11)7-3-2-4-17-19-7/h2-5H,1H3
• InChIKey: CANZXRVHGZDRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 1-methyl-5-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7745297
• LogD (pH = 7.4): 2.7745316
• Log P: 2.7745316
• Molar Refractivity: 111.1684 cm^3
• Polarizability: 29.61477 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.64
• LOG S: -4.88
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 3