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

• ChemBase ID: 315705
• Molecular Formular: C17H19FN4OS
• Molecular Mass: 346.4223632
• Monoisotopic Mass: 346.12636047
• SMILES: n12c(sc(n1)C1(c3ccc(cc3)F)CCOCC1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4OS/c1-2-3-14-19-20-16-22(14)21-15(24-16)17(8-10-23-11-9-17)12-4-6-13(18)7-5-12/h4-7H,2-3,8-11H2,1H3
• InChIKey: RUEZZJZOMLVYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4670026
• LogD (pH = 7.4): 3.4670055
• Log P: 3.4670055
• Molar Refractivity: 123.9921 cm^3
• Polarizability: 34.08655 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -4.59
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 4