5-[2-(propan-2-yl)-1H-imidazol-1-yl]quinoline

• ChemBase ID: 507132
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: n1(c(ncc1)C(C)C)c1c2c(nccc2)ccc1
• Canonical SMILES: CC(c1nccn1c1cccc2c1cccn2)C
• InChI: InChI=1S/C15H15N3/c1-11(2)15-17-9-10-18(15)14-7-3-6-13-12(14)5-4-8-16-13/h3-11H,1-2H3
• InChIKey: DHXZJTQXPSAZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(propan-2-yl)-1H-imidazol-1-yl]quinoline
• IUPAC Traditional name: 5-(2-isopropylimidazol-1-yl)quinoline
• Synonyms: 5-(2-isopropyl-1H-imidazol-1-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3538346
• LogD (pH = 7.4): 3.1793485
• Log P: 3.2606518
• Molar Refractivity: 81.5698 cm^3
• Polarizability: 29.581766 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -3.48
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2