2-{2-[5-(2-chlorophenyl)furan-2-yl]-1H-imidazol-1-yl}-1-(pyridin-3-yl)ethan-1-ol

• ChemBase ID: 658020
• Molecular Formular: C20H16ClN3O2
• Molecular Mass: 365.81294
• Monoisotopic Mass: 365.09310445
• SMILES: c1(n(CC(c2cnccc2)O)ccn1)c1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: OC(c1cccnc1)Cn1ccnc1c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C20H16ClN3O2/c21-16-6-2-1-5-15(16)18-7-8-19(26-18)20-23-10-11-24(20)13-17(25)14-4-3-9-22-12-14/h1-12,17,25H,13H2
• InChIKey: IZAWKGBVWLDNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-(2-chlorophenyl)furan-2-yl]-1H-imidazol-1-yl}-1-(pyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-{2-[5-(2-chlorophenyl)furan-2-yl]imidazol-1-yl}-1-(pyridin-3-yl)ethanol
• Synonyms: 2-{2-[5-(2-chlorophenyl)-2-furyl]-1H-imidazol-1-yl}-1-pyridin-3-ylethanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.761121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0672636
• LogD (pH = 7.4): 3.209191
• Log P: 3.2112057
• Molar Refractivity: 109.6387 cm^3
• Polarizability: 40.027817 Å^3
• Polar Surface Area: 64.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -2.72
• Polar Surface Area: 64.08 Å^2