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

• ChemBase ID: 345335
• Molecular Formular: C12H12N4O
• Molecular Mass: 228.24988
• Monoisotopic Mass: 228.10111102
• SMILES: c1(c2n(Cc3occc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1ccco1
• InChI: InChI=1S/C12H12N4O/c1-9-11(15-8-14-9)12-13-4-5-16(12)7-10-3-2-6-17-10/h2-6,8H,7H2,1H3,(H,14,15)
• InChIKey: JXOGMOXLEQOPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.181448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30674082
• LogD (pH = 7.4): 0.8075003
• Log P: 0.82084316
• Molar Refractivity: 73.4384 cm^3
• Polarizability: 24.206242 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -2.11
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 3