4-{2-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}benzamide

• ChemBase ID: 561899
• Molecular Formular: C20H17N5O2
• Molecular Mass: 359.38128
• Monoisotopic Mass: 359.13822481
• SMILES: c1(c2n(c3ccc(cc3)OC)ccn2)n(c2ccc(C(=O)N)cc2)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nccn1c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H17N5O2/c1-27-17-8-6-16(7-9-17)25-13-11-23-20(25)19-22-10-12-24(19)15-4-2-14(3-5-15)18(21)26/h2-13H,1H3,(H2,21,26)
• InChIKey: BRIABAFYVONBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}benzamide
• IUPAC Traditional name: 4-{2-[1-(4-methoxyphenyl)imidazol-2-yl]imidazol-1-yl}benzamide
• Synonyms: 4-[1'-(4-methoxyphenyl)-1H,1'H-2,2'-biimidazol-1-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.031363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.537832
• LogD (pH = 7.4): 2.5940843
• Log P: 2.594859
• Molar Refractivity: 142.5634 cm^3
• Polarizability: 39.441856 Å^3
• Polar Surface Area: 87.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -4.82
• Polar Surface Area: 87.96 Å^2
• Rotatable Bonds: 5