5-[2-(3-ethoxy-4-methoxyphenyl)-1H-imidazol-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 687058
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: c1(n(c2cc(C(=O)O)cnc2)ccn1)c1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)c1nccn1c1cncc(c1)C(=O)O
• InChI: InChI=1S/C18H17N3O4/c1-3-25-16-9-12(4-5-15(16)24-2)17-20-6-7-21(17)14-8-13(18(22)23)10-19-11-14/h4-11H,3H2,1-2H3,(H,22,23)
• InChIKey: DXNMOSXAHBKPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-ethoxy-4-methoxyphenyl)-1H-imidazol-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[2-(3-ethoxy-4-methoxyphenyl)imidazol-1-yl]pyridine-3-carboxylic acid
• Synonyms: 5-[2-(3-ethoxy-4-methoxyphenyl)-1H-imidazol-1-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7868295
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8324545
• LogD (pH = 7.4): -0.49723557
• Log P: 0.91812414
• Molar Refractivity: 111.8823 cm^3
• Polarizability: 35.991165 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.12
• LOG S: -4.34
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6