1-(oxan-4-ylmethyl)-2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase ID: 433549
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1(c(ncc1)c1cc(Cn2nccc2)ccc1)CC1CCOCC1
• Canonical SMILES: O1CCC(CC1)Cn1ccnc1c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H22N4O/c1-3-17(15-23-9-2-7-21-23)13-18(4-1)19-20-8-10-22(19)14-16-5-11-24-12-6-16/h1-4,7-10,13,16H,5-6,11-12,14-15H2
• InChIKey: SELZLUSZGXQAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-ylmethyl)-2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-(oxan-4-ylmethyl)-2-[3-(pyrazol-1-ylmethyl)phenyl]imidazole
• Synonyms: 1-{3-[1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazol-2-yl]benzyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0848916
• LogD (pH = 7.4): 2.6562164
• Log P: 2.6773422
• Molar Refractivity: 115.8206 cm^3
• Polarizability: 36.503906 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.5
• LOG S: -2.83
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 5