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

• ChemBase ID: 697575
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2cc3c(non3)cc2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1n(cnc1c1ccccc1)Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C22H20N6O/c1-3-28-13-18(15(2)24-28)22-21(17-7-5-4-6-8-17)23-14-27(22)12-16-9-10-19-20(11-16)26-29-25-19/h4-11,13-14H,3,12H2,1-2H3
• InChIKey: PXGPCILKSXHPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5470364
• LogD (pH = 7.4): 3.6674585
• Log P: 3.669288
• Molar Refractivity: 122.6203 cm^3
• Polarizability: 45.274563 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -5.21
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5