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

• ChemBase ID: 515025
• Molecular Formular: C20H19N5
• Molecular Mass: 329.39836
• Monoisotopic Mass: 329.16404563
• SMILES: c1(c(ncn1CCNc1ccccc1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)NCCn1cnc(c1c1[nH]ccn1)c1ccccc1
• InChI: InChI=1S/C20H19N5/c1-3-7-16(8-4-1)18-19(20-22-11-12-23-20)25(15-24-18)14-13-21-17-9-5-2-6-10-17/h1-12,15,21H,13-14H2,(H,22,23)
• InChIKey: YLDOLENOVPSIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}aniline
• IUPAC Traditional name: N-{2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}aniline
• Synonyms: N-[2-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethyl]aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.024599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8032384
• LogD (pH = 7.4): 3.2039185
• Log P: 3.212328
• Molar Refractivity: 110.8904 cm^3
• Polarizability: 39.59677 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.17
• LOG S: -5.16
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 6