2-[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1H-imidazole

• ChemBase ID: 622520
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: n1(c(c2ncc[nH]2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cccc1c1ncc[nH]1
• InChI: InChI=1S/C14H13N3O/c1-18-12-6-4-11(5-7-12)17-10-2-3-13(17)14-15-8-9-16-14/h2-10H,1H3,(H,15,16)
• InChIKey: XOGVEZSNMKJXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1H-imidazole
• IUPAC Traditional name: 2-[1-(4-methoxyphenyl)pyrrol-2-yl]-1H-imidazole
• Synonyms: 2-[1-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.276706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1345882
• LogD (pH = 7.4): 2.590674
• Log P: 2.6033945
• Molar Refractivity: 90.2075 cm^3
• Polarizability: 27.927223 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.29
• LOG S: -2.9
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 3