3-{[5-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-4H-1,2,4-triazole

• ChemBase ID: 848357
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc([nH]1)C)c1cc2c(cc1OCC)CCC2
• Canonical SMILES: CCOc1cc2CCCc2cc1c1n(cnc1c1ccccc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C24H25N5O/c1-3-30-21-13-19-11-7-10-18(19)12-20(21)24-23(17-8-5-4-6-9-17)25-15-29(24)14-22-26-16(2)27-28-22/h4-6,8-9,12-13,15H,3,7,10-11,14H2,1-2H3,(H,26,27,28)
• InChIKey: VLKUABQRKIQRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{[5-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-4-phenylimidazol-1-yl]methyl}-5-methyl-4H-1,2,4-triazole
• Synonyms: 3-{[5-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.023993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5692854
• LogD (pH = 7.4): 3.7247233
• Log P: 3.7273588
• Molar Refractivity: 119.3317 cm^3
• Polarizability: 47.144653 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.49
• LOG S: -6.8
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6