5-[1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 405582
• Molecular Formular: C23H19N7
• Molecular Mass: 393.44386
• Monoisotopic Mass: 393.17019364
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccccc1)c1cnc(n2cnnc2)cc1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1ccc(nc1)n1cnnc1)CCc1ccccc1
• InChI: InChI=1S/C23H19N7/c1-3-7-18(8-4-1)11-13-21-27-23(30(28-21)20-9-5-2-6-10-20)19-12-14-22(24-15-19)29-16-25-26-17-29/h1-10,12,14-17H,11,13H2
• InChIKey: YZISWVSXQGEQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 5-[2-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 5-[1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.096076
• LogD (pH = 7.4): 4.0968595
• Log P: 4.0968695
• Molar Refractivity: 138.9639 cm^3
• Polarizability: 44.572586 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.25
• LOG S: -5.7
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6