2-{2-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenoxymethyl}pyridine

• ChemBase ID: 478472
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(n(c2c(OCc3ncccc3)cccc2)ccn1)c1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1c1nccn1c1ccccc1OCc1ccccn1
• InChI: InChI=1S/C20H19N5O/c1-2-24-13-11-22-19(24)20-23-12-14-25(20)17-8-3-4-9-18(17)26-15-16-7-5-6-10-21-16/h3-14H,2,15H2,1H3
• InChIKey: MGCNTFRMGGUDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenoxymethyl}pyridine
• IUPAC Traditional name: 2-{2-[2-(1-ethylimidazol-2-yl)imidazol-1-yl]phenoxymethyl}pyridine
• Synonyms: 1-ethyl-1'-[2-(pyridin-2-ylmethoxy)phenyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9354126
• LogD (pH = 7.4): 3.029992
• Log P: 3.0313408
• Molar Refractivity: 130.0702 cm^3
• Polarizability: 38.644302 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -3.4
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6