4-tert-butyl-2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenol

• ChemBase ID: 355225
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(n(c2cc(C(C)(C)C)ccc2O)ccn1)c1n(ccn1)C
• Canonical SMILES: Oc1ccc(cc1n1ccnc1c1nccn1C)C(C)(C)C
• InChI: InChI=1S/C17H20N4O/c1-17(2,3)12-5-6-14(22)13(11-12)21-10-8-19-16(21)15-18-7-9-20(15)4/h5-11,22H,1-4H3
• InChIKey: LIPUXVCONGMQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenol
• IUPAC Traditional name: 4-tert-butyl-2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]phenol
• Synonyms: 4-tert-butyl-2-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.332286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.394206
• LogD (pH = 7.4): 3.4836185
• Log P: 3.4854224
• Molar Refractivity: 117.5717 cm^3
• Polarizability: 33.48147 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: 3.83
• LOG S: -4.05
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 3