3-methyl-4-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}-1,2,5-oxadiazole

• ChemBase ID: 589793
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(c2c(ncn2CCOc2nonc2C)c2ccccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1n(CCOc2nonc2C)cnc1c1ccccc1
• InChI: InChI=1S/C18H18N6O2/c1-12-10-15(21-20-12)17-16(14-6-4-3-5-7-14)19-11-24(17)8-9-25-18-13(2)22-26-23-18/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)
• InChIKey: YMKAJUCOYRZFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}-1,2,5-oxadiazole
• IUPAC Traditional name: 3-methyl-4-{2-[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]ethoxy}-1,2,5-oxadiazole
• Synonyms: 3-methyl-4-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8673472
• LogD (pH = 7.4): 1.991143
• Log P: 1.9930319
• Molar Refractivity: 97.6716 cm^3
• Polarizability: 38.348312 Å^3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.47
• LOG S: -4.72
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 6