3-cyclopropyl-6-[4-(4-fluorophenyl)oxan-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 568142
• Molecular Formular: C17H17FN4OS
• Molecular Mass: 344.4064832
• Monoisotopic Mass: 344.1107104
• SMILES: n12c(sc(n1)C1(c3ccc(cc3)F)CCOCC1)nnc2C1CC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)c1sc2n(n1)c(nn2)C1CC1
• InChI: InChI=1S/C17H17FN4OS/c18-13-5-3-12(4-6-13)17(7-9-23-10-8-17)15-21-22-14(11-1-2-11)19-20-16(22)24-15/h3-6,11H,1-2,7-10H2
• InChIKey: MBZDJWFCORPTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-6-[4-(4-fluorophenyl)oxan-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-cyclopropyl-6-[4-(4-fluorophenyl)oxan-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-cyclopropyl-6-[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.101695
• LogD (pH = 7.4): 3.1016972
• Log P: 3.1016972
• Molar Refractivity: 122.1634 cm^3
• Polarizability: 33.374702 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.65
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3