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

• ChemBase ID: 599308
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OC)COCC)Cc1ncn[nH]1
• Canonical SMILES: CCOCc1cc(ccc1OC)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C22H23N5O2/c1-3-29-13-18-11-17(9-10-19(18)28-2)22-21(16-7-5-4-6-8-16)24-15-27(22)12-20-23-14-25-26-20/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,25,26)
• InChIKey: BIUQDRMCVFPWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 113.2674 cm^3
• Polarizability: 45.069836 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 8.68896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.930592
• LogD (pH = 7.4): 3.1434681
• Log P: 3.1689713

供应商提供(Chembridge)

• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -4.82