2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-4-phenylphenol

• ChemBase ID: 319168
• Molecular Formular: C19H16N4O
• Molecular Mass: 316.35654
• Monoisotopic Mass: 316.13241115
• SMILES: c1(n(c2cc(ccc2O)c2ccccc2)ccn1)c1n(ccn1)C
• Canonical SMILES: Oc1ccc(cc1n1ccnc1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C19H16N4O/c1-22-11-9-20-18(22)19-21-10-12-23(19)16-13-15(7-8-17(16)24)14-5-3-2-4-6-14/h2-13,24H,1H3
• InChIKey: IVWVGLYQJODYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-4-phenylphenol
• IUPAC Traditional name: 2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-4-phenylphenol
• Synonyms: 3-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)biphenyl-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.984573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4963725
• LogD (pH = 7.4): 3.585169
• Log P: 3.5875914
• Molar Refractivity: 124.042 cm^3
• Polarizability: 37.18725 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -4.22
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 3