1-(9H-fluoren-9-yl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase ID: 405271
• Molecular Formular: C20H16N4
• Molecular Mass: 312.36784
• Monoisotopic Mass: 312.13749653
• SMILES: n1(c(c2c(nc[nH]2)C)ncc1)C1c2c(c3c1cccc3)cccc2
• Canonical SMILES: Cc1nc[nH]c1c1nccn1C1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H16N4/c1-13-18(23-12-22-13)20-21-10-11-24(20)19-16-8-4-2-6-14(16)15-7-3-5-9-17(15)19/h2-12,19H,1H3,(H,22,23)
• InChIKey: JKWPKNCSDULSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-fluoren-9-yl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC Traditional name: 1-(9H-fluoren-9-yl)-2-(5-methyl-3H-imidazol-4-yl)imidazole
• Synonyms: 1-(9H-fluoren-9-yl)-5'-methyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.17065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7200935
• LogD (pH = 7.4): 3.206176
• Log P: 3.2188163
• Molar Refractivity: 104.4085 cm^3
• Polarizability: 37.64192 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.79
• LOG S: -5.83
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2