5-phenyl-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-1,2,4-triazine

• ChemBase ID: 742388
• Molecular Formular: C20H18F3N5
• Molecular Mass: 385.3856296
• Monoisotopic Mass: 385.15143026
• SMILES: c1(nc(cnn1)c1ccccc1)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)c1nncc(n1)c1ccccc1)(F)F
• InChI: InChI=1S/C20H18F3N5/c21-20(22,23)16-7-4-8-17(13-16)27-9-11-28(12-10-27)19-25-18(14-24-26-19)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2
• InChIKey: QKGNWLTZZLRBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-1,2,4-triazine
• IUPAC Traditional name: 5-phenyl-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-1,2,4-triazine
• Synonyms: 5-phenyl-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.505667
• LogD (pH = 7.4): 4.5059557
• Log P: 4.5059595
• Molar Refractivity: 104.2467 cm^3
• Polarizability: 38.06781 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.43
• LOG S: -6.16
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3