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

• ChemBase ID: 510074
• Molecular Formular: C20H19N5
• Molecular Mass: 329.39836
• Monoisotopic Mass: 329.16404563
• SMILES: c1(c2c(ncn2CCc2ncccc2)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)c1n(CCc2ccccn2)cnc1c1ccccc1
• InChI: InChI=1S/C20H19N5/c1-15-22-13-18(24-15)20-19(16-7-3-2-4-8-16)23-14-25(20)12-10-17-9-5-6-11-21-17/h2-9,11,13-14H,10,12H2,1H3,(H,22,24)
• InChIKey: RMZZGXMKIDRGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.656997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9811794
• LogD (pH = 7.4): 2.870407
• Log P: 2.8944843
• Molar Refractivity: 97.3438 cm^3
• Polarizability: 39.942654 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -2.55
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5