N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

• ChemBase ID: 709964
• Molecular Formular: C18H14F3N7O
• Molecular Mass: 401.3452696
• Monoisotopic Mass: 401.12119276
• SMILES: n1c(noc1c1cnc(NCCn2cnnc2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1noc(n1)c1ccc(nc1)NCCn1cnnc1)(F)F
• InChI: InChI=1S/C18H14F3N7O/c19-18(20,21)14-3-1-2-12(8-14)16-26-17(29-27-16)13-4-5-15(23-9-13)22-6-7-28-10-24-25-11-28/h1-5,8-11H,6-7H2,(H,22,23)
• InChIKey: NMMQZKXMGZNEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• IUPAC Traditional name: N-[2-(1,2,4-triazol-4-yl)ethyl]-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• Synonyms: N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.15238
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6402636
• LogD (pH = 7.4): 2.7590876
• Log P: 2.760845
• Molar Refractivity: 123.6676 cm^3
• Polarizability: 36.484196 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.83
• LOG S: -5.4
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 7