(1-{[5-(2-butyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclobutyl)methanol

• ChemBase ID: 395641
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c2nc([nH]c2)CCCC)n(cnc1c1ccccc1)CC1(CO)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)c1n(cnc1c1ccccc1)CC1(CO)CCC1
• InChI: InChI=1S/C22H28N4O/c1-2-3-10-19-23-13-18(25-19)21-20(17-8-5-4-6-9-17)24-16-26(21)14-22(15-27)11-7-12-22/h4-6,8-9,13,16,27H,2-3,7,10-12,14-15H2,1H3,(H,23,25)
• InChIKey: RXZYPQCVAJBOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[5-(2-butyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclobutyl)methanol
• IUPAC Traditional name: (1-{[5-(2-butyl-1H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}cyclobutyl)methanol
• Synonyms: {1-[(2-butyl-5'-phenyl-1H,3'H-4,4'-biimidazol-3'-yl)methyl]cyclobutyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.491141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4094572
• LogD (pH = 7.4): 3.966905
• Log P: 3.981248
• Molar Refractivity: 107.2556 cm^3
• Polarizability: 44.076183 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.09
• LOG S: -5.35
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 8