2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]pyridine

• ChemBase ID: 670911
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1c([nH]cc1c1ccc(cc1)OCC)c1ncccc1
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1ccccn1
• InChI: InChI=1S/C16H15N3O/c1-2-20-13-8-6-12(7-9-13)15-11-18-16(19-15)14-5-3-4-10-17-14/h3-11H,2H2,1H3,(H,18,19)
• InChIKey: ZUCLICPJEQGVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]pyridine
• IUPAC Traditional name: 2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]pyridine
• Synonyms: 2-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.057715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2796175
• LogD (pH = 7.4): 3.2799232
• Log P: 3.2799363
• Molar Refractivity: 87.5615 cm^3
• Polarizability: 31.893316 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -4.42
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4