4-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-imidazol-2-yl}-2-methoxyphenol

• ChemBase ID: 484333
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)OC)Cc1n(cnc1)CC
• Canonical SMILES: COc1cc(ccc1O)c1nccn1Cc1cncn1CC
• InChI: InChI=1S/C16H18N4O2/c1-3-19-11-17-9-13(19)10-20-7-6-18-16(20)12-4-5-14(21)15(8-12)22-2/h4-9,11,21H,3,10H2,1-2H3
• InChIKey: BFITYEAHVDUIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-imidazol-2-yl}-2-methoxyphenol
• IUPAC Traditional name: 4-{1-[(3-ethylimidazol-4-yl)methyl]imidazol-2-yl}-2-methoxyphenol
• Synonyms: 4-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-imidazol-2-yl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65176266
• LogD (pH = 7.4): 1.6433493
• Log P: 1.7484738
• Molar Refractivity: 94.5454 cm^3
• Polarizability: 32.29813 Å^3
• Polar Surface Area: 65.1 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: 0.97
• LOG S: -2.2
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 5