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

• ChemBase ID: 533956
• Molecular Formular: C19H14N6O2
• Molecular Mass: 358.35346
• Monoisotopic Mass: 358.11782372
• SMILES: n1c(c2cc(n[nH]2)c2cc(OC)ccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H14N6O2/c1-26-13-4-2-3-11(7-13)15-9-17(24-23-15)19-22-18(25-27-19)12-5-6-14-16(8-12)21-10-20-14/h2-10H,1H3,(H,20,21)(H,23,24)
• InChIKey: ZHGVNXMUGMPLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.067319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2729971
• LogD (pH = 7.4): 3.5139909
• Log P: 3.5276906
• Molar Refractivity: 120.8896 cm^3
• Polarizability: 40.62639 Å^3
• Polar Surface Area: 105.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.89
• LOG S: -4.27
• Polar Surface Area: 105.51 Å^2
• Rotatable Bonds: 4