N-[3-(pyridin-3-yloxy)propyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase ID: 328148
• Molecular Formular: C18H16F3N5O
• Molecular Mass: 375.3477496
• Monoisotopic Mass: 375.13069482
• SMILES: C(c1ccc(c2nc(nnc2)NCCCOc2cnccc2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)c1cnnc(n1)NCCCOc1cccnc1)(F)F
• InChI: InChI=1S/C18H16F3N5O/c19-18(20,21)14-6-4-13(5-7-14)16-12-24-26-17(25-16)23-9-2-10-27-15-3-1-8-22-11-15/h1,3-8,11-12H,2,9-10H2,(H,23,25,26)
• InChIKey: AEYDIYMDAGLJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyridin-3-yloxy)propyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[3-(pyridin-3-yloxy)propyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• Synonyms: N-[3-(3-pyridinyloxy)propyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.831512
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5488012
• LogD (pH = 7.4): 2.6178164
• Log P: 2.6187906
• Molar Refractivity: 96.724 cm^3
• Polarizability: 35.656948 Å^3
• Polar Surface Area: 72.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -5.33
• Polar Surface Area: 72.82 Å^2
• Rotatable Bonds: 7