2-{[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-indole

• ChemBase ID: 653839
• Molecular Formular: C23H21N5
• Molecular Mass: 367.44634
• Monoisotopic Mass: 367.1796957
• SMILES: c1(n(cnc1c1ccccc1)Cc1[nH]c2c(c1)cccc2)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H21N5/c1-2-27-15-24-13-21(27)23-22(17-8-4-3-5-9-17)25-16-28(23)14-19-12-18-10-6-7-11-20(18)26-19/h3-13,15-16,26H,2,14H2,1H3
• InChIKey: SHBAZWZWTOZRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 2-{[5-(3-ethylimidazol-4-yl)-4-phenylimidazol-1-yl]methyl}-1H-indole
• Synonyms: 3'-ethyl-3-(1H-indol-2-ylmethyl)-5-phenyl-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3545136
• LogD (pH = 7.4): 3.7888253
• Log P: 3.8040054
• Molar Refractivity: 111.7416 cm^3
• Polarizability: 46.21566 Å^3
• Polar Surface Area: 51.43 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: 5.36
• LOG S: -6.46
• Polar Surface Area: 51.43 Å^2
• Rotatable Bonds: 5