2-chloro-5-(1-{[3-(difluoromethoxy)phenyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase ID: 659927
• Molecular Formular: C15H11ClF2N4O
• Molecular Mass: 336.7238464
• Monoisotopic Mass: 336.05894511
• SMILES: n1nc(cn1Cc1cc(OC(F)F)ccc1)c1cnc(cc1)Cl
• Canonical SMILES: FC(Oc1cccc(c1)Cn1nnc(c1)c1ccc(nc1)Cl)F
• InChI: InChI=1S/C15H11ClF2N4O/c16-14-5-4-11(7-19-14)13-9-22(21-20-13)8-10-2-1-3-12(6-10)23-15(17)18/h1-7,9,15H,8H2
• InChIKey: PQAVEBSXQGOWSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1-{[3-(difluoromethoxy)phenyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-chloro-5-(1-{[3-(difluoromethoxy)phenyl]methyl}-1,2,3-triazol-4-yl)pyridine
• Synonyms: 2-chloro-5-{1-[3-(difluoromethoxy)benzyl]-1H-1,2,3-triazol-4-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.153413
• LogD (pH = 7.4): 4.153415
• Log P: 4.153415
• Molar Refractivity: 92.8765 cm^3
• Polarizability: 31.599697 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -3.88
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4