1-methyl-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 725498
• Molecular Formular: C14H14N4
• Molecular Mass: 238.28776
• Monoisotopic Mass: 238.12184647
• SMILES: c1(c2c(ncn2C)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C14H14N4/c1-10-15-8-12(17-10)14-13(16-9-18(14)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,17)
• InChIKey: BZMJTBJKSOUPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.665136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3911468
• LogD (pH = 7.4): 2.0491467
• Log P: 2.069199
• Molar Refractivity: 70.7109 cm^3
• Polarizability: 29.483833 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 2.03
• LOG S: -2.67