2-(4-methyl-1H-imidazol-5-yl)-1-(3-phenylpropyl)-1H-imidazole

• ChemBase ID: 374568
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: c1(c2n(ccn2)CCCc2ccccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCCc1ccccc1
• InChI: InChI=1S/C16H18N4/c1-13-15(19-12-18-13)16-17-9-11-20(16)10-5-8-14-6-3-2-4-7-14/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,18,19)
• InChIKey: BHFXTIOMZGCPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.192075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.921349
• LogD (pH = 7.4): 2.4796193
• Log P: 2.4938264
• Molar Refractivity: 90.4035 cm^3
• Polarizability: 30.96675 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -3.83
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5