2-cyclopropyl-4-(3,4-diethoxyphenyl)-1H-imidazole

• ChemBase ID: 709228
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: n1c([nH]cc1c1cc(c(cc1)OCC)OCC)C1CC1
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)C1CC1
• InChI: InChI=1S/C16H20N2O2/c1-3-19-14-8-7-12(9-15(14)20-4-2)13-10-17-16(18-13)11-5-6-11/h7-11H,3-6H2,1-2H3,(H,17,18)
• InChIKey: UKUBTDQNYZKTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-(3,4-diethoxyphenyl)-1H-imidazole
• IUPAC Traditional name: 2-cyclopropyl-4-(3,4-diethoxyphenyl)-1H-imidazole
• Synonyms: 2-cyclopropyl-4-(3,4-diethoxyphenyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.478314
• LogD (pH = 7.4): 3.1639814
• Log P: 3.1889858
• Molar Refractivity: 78.0405 cm^3
• Polarizability: 31.53835 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -3.95
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 6