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

• ChemBase ID: 505391
• Molecular Formular: C23H25N5
• Molecular Mass: 371.4781
• Monoisotopic Mass: 371.21099583
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(N(C)C)C)cc1)Cc1ncc[nH]1
• Canonical SMILES: CN(C(c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ncc[nH]1)C)C
• InChI: InChI=1S/C23H25N5/c1-17(27(2)3)18-9-11-20(12-10-18)23-22(19-7-5-4-6-8-19)26-16-28(23)15-21-24-13-14-25-21/h4-14,16-17H,15H2,1-3H3,(H,24,25)
• InChIKey: IUJXTCJEMVXBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{4-[1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethyl)dimethylamine
• IUPAC Traditional name: (1-{4-[3-(1H-imidazol-2-ylmethyl)-5-phenylimidazol-4-yl]phenyl}ethyl)dimethylamine
• Synonyms: (1-{4-[1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethyl)dimethylamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -3.74

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.22616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61952513
• LogD (pH = 7.4): 1.9148844
• Log P: 3.7158954
• Molar Refractivity: 113.5433 cm^3
• Polarizability: 46.248768 Å^3
• Polar Surface Area: 49.74 Å^2