3-{1-[5-(1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 325687
• Molecular Formular: C22H19N5O
• Molecular Mass: 369.41916
• Monoisotopic Mass: 369.15896025
• SMILES: n1(c(c2oc3c(c2)cccc3)c(nc1)c1ccccc1)C(c1n(cnn1)C)C
• Canonical SMILES: Cn1cnnc1C(n1cnc(c1c1cc2c(o1)cccc2)c1ccccc1)C
• InChI: InChI=1S/C22H19N5O/c1-15(22-25-24-14-26(22)2)27-13-23-20(16-8-4-3-5-9-16)21(27)19-12-17-10-6-7-11-18(17)28-19/h3-15H,1-2H3
• InChIKey: QRHSGFMNPJBROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[5-(1-benzofuran-2-yl)-4-phenylimidazol-1-yl]ethyl}-4-methyl-1,2,4-triazole
• Synonyms: 3-{1-[5-(1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2291212
• LogD (pH = 7.4): 3.2685065
• Log P: 3.2690368
• Molar Refractivity: 108.9072 cm^3
• Polarizability: 44.422348 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.5
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4