2-{3-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}phenol

• ChemBase ID: 670443
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCCc1c(O)cccc1)c1ccccc1
• Canonical SMILES: Oc1ccccc1CCCn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-16-20(24-14-23-16)22-21(18-9-3-2-4-10-18)25-15-26(22)13-7-11-17-8-5-6-12-19(17)27/h2-6,8-10,12,14-15,27H,7,11,13H2,1H3,(H,23,24)
• InChIKey: NODPNKNONCDKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.288669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1459284
• LogD (pH = 7.4): 3.74743
• Log P: 3.765793
• Molar Refractivity: 107.0607 cm^3
• Polarizability: 43.268005 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -4.21
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6