2-(4-{[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}cyclohexyl)-1H-1,3-benzodiazole

• ChemBase ID: 371481
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(Cn2c(c3ncc[nH]3)ncc2)CC1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)C1CCC(CC1)Cn1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C20H22N6/c1-2-4-17-16(3-1)24-18(25-17)15-7-5-14(6-8-15)13-26-12-11-23-20(26)19-21-9-10-22-19/h1-4,9-12,14-15H,5-8,13H2,(H,21,22)(H,24,25)
• InChIKey: RRFRBJISQRASGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}cyclohexyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(4-{[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl}cyclohexyl)-1H-1,3-benzodiazole
• Synonyms: 1-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.211551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5670528
• LogD (pH = 7.4): 3.2854779
• Log P: 3.3052392
• Molar Refractivity: 120.6817 cm^3
• Polarizability: 39.474327 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -4.64
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 4