1-[(3-chlorophenyl)methyl]-5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 501912
• Molecular Formular: C20H17ClN4
• Molecular Mass: 348.82878
• Monoisotopic Mass: 348.11417424
• SMILES: c1(c2nc(c[nH]2)C)n(cnc1c1ccccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1cnc(c1c1[nH]cc(n1)C)c1ccccc1
• InChI: InChI=1S/C20H17ClN4/c1-14-11-22-20(24-14)19-18(16-7-3-2-4-8-16)23-13-25(19)12-15-6-5-9-17(21)10-15/h2-11,13H,12H2,1H3,(H,22,24)
• InChIKey: JKXPJOGEWMPPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-5-(4-methyl-1H-imidazol-2-yl)-4-phenylimidazole
• Synonyms: 3'-(3-chlorobenzyl)-4-methyl-5'-phenyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.422899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.062541
• LogD (pH = 7.4): 4.3914485
• Log P: 4.397717
• Molar Refractivity: 110.6165 cm^3
• Polarizability: 40.194836 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.51
• LOG S: -5.59
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4