4-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]pyridine

• ChemBase ID: 464454
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1c([nH]cc1c1cc(c(cc1)OCC)OCC)c1ccncc1
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)c1ccncc1
• InChI: InChI=1S/C18H19N3O2/c1-3-22-16-6-5-14(11-17(16)23-4-2)15-12-20-18(21-15)13-7-9-19-10-8-13/h5-12H,3-4H2,1-2H3,(H,20,21)
• InChIKey: QOQFCDQGYOCSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]pyridine
• IUPAC Traditional name: 4-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]pyridine
• Synonyms: 4-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.945818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.89806
• LogD (pH = 7.4): 3.0901906
• Log P: 3.0932226
• Molar Refractivity: 99.1453 cm^3
• Polarizability: 36.212856 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -4.76
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6