5-{5-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 335338
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(c2nc(no2)c2cc3nc[nH]c3cc2)n(nc(c1)C(C)C)C
• Canonical SMILES: Cn1nc(cc1c1onc(n1)c1ccc2c(c1)nc[nH]2)C(C)C
• InChI: InChI=1S/C16H16N6O/c1-9(2)12-7-14(22(3)20-12)16-19-15(21-23-16)10-4-5-11-13(6-10)18-8-17-11/h4-9H,1-3H3,(H,17,18)
• InChIKey: MPIHWABEORPRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[5-(5-isopropyl-2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• Synonyms: 5-[5-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8470478
• LogD (pH = 7.4): 3.0969043
• Log P: 3.1016536
• Molar Refractivity: 118.6711 cm^3
• Polarizability: 34.34022 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.49
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 3