2-[3-(2-phenylethyl)-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 403164
• Molecular Formular: C23H26N6
• Molecular Mass: 386.49274
• Monoisotopic Mass: 386.22189486
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ncccc1)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: CC(c1nccn1C(c1nc(nn1c1ccccn1)CCc1ccccc1)C)C
• InChI: InChI=1S/C23H26N6/c1-17(2)22-25-15-16-28(22)18(3)23-26-20(13-12-19-9-5-4-6-10-19)27-29(23)21-11-7-8-14-24-21/h4-11,14-18H,12-13H2,1-3H3
• InChIKey: BCKGAZZNDWGYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-phenylethyl)-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 2-{5-[1-(2-isopropylimidazol-1-yl)ethyl]-3-(2-phenylethyl)-1,2,4-triazol-1-yl}pyridine
• Synonyms: 2-[5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.317229
• LogD (pH = 7.4): 5.2072396
• Log P: 5.3457146
• Molar Refractivity: 115.6248 cm^3
• Polarizability: 43.53712 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -5.05
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7