1-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1-phenylethyl}azepane

• ChemBase ID: 314430
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(c2n(CC(N3CCCCCC3)c3ccccc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H27N5/c1-17-20(24-16-23-17)21-22-11-14-26(21)15-19(18-9-5-4-6-10-18)25-12-7-2-3-8-13-25/h4-6,9-11,14,16,19H,2-3,7-8,12-13,15H2,1H3,(H,23,24)
• InChIKey: OHIKKRXBPHIYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1-phenylethyl}azepane
• IUPAC Traditional name: 1-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-1-phenylethyl}azepane
• Synonyms: 1-(2-azepan-1-yl-2-phenylethyl)-5'-methyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.190872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6968696
• LogD (pH = 7.4): 0.84208024
• Log P: 3.1339428
• Molar Refractivity: 115.4798 cm^3
• Polarizability: 41.054996 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -4.17
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5