3-(3-fluorophenyl)-4-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrazole

• ChemBase ID: 596885
• Molecular Formular: C15H13FN6S
• Molecular Mass: 328.3673232
• Monoisotopic Mass: 328.09064367
• SMILES: n12c(sc(n1)c1c(n[nH]c1)c1cc(F)ccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C15H13FN6S/c1-2-4-12-18-20-15-22(12)21-14(23-15)11-8-17-19-13(11)9-5-3-6-10(16)7-9/h3,5-8H,2,4H2,1H3,(H,17,19)
• InChIKey: JEUORDBBGIUDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrazole
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrazole
• Synonyms: 6-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5951
• LogD (pH = 7.4): 3.5944285
• Log P: 3.5951467
• Molar Refractivity: 119.2635 cm^3
• Polarizability: 33.39525 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -4.73
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4