5-(2-{4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 825829
• Molecular Formular: C15H13FN8S
• Molecular Mass: 356.3807232
• Monoisotopic Mass: 356.09679168
• SMILES: c1(c2nnn(c2)CCc2sc(nn2)N)c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1c1nnn(c1)CCc1nnc(s1)N
• InChI: InChI=1S/C15H13FN8S/c16-10-3-1-9(2-4-10)14-11(7-18-21-14)12-8-24(23-19-12)6-5-13-20-22-15(17)25-13/h1-4,7-8H,5-6H2,(H2,17,22)(H,18,21)
• InChIKey: KIHROFWXTMFHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-{4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-{4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.406931
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1982148
• LogD (pH = 7.4): 2.1982846
• Log P: 2.1982899
• Molar Refractivity: 104.8945 cm^3
• Polarizability: 35.818108 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.63
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 5