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

• ChemBase ID: 402764
• Molecular Formular: C15H14N6O
• Molecular Mass: 294.31126
• Monoisotopic Mass: 294.1229091
• SMILES: n1c(C(n2nccc2)CC)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: CCC(n1cccn1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C15H14N6O/c1-2-13(21-7-3-6-18-21)15-19-14(20-22-15)10-4-5-11-12(8-10)17-9-16-11/h3-9,13H,2H2,1H3,(H,16,17)
• InChIKey: YTAHOTRMYYUVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.510218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4433634
• LogD (pH = 7.4): 2.6935
• Log P: 2.6982555
• Molar Refractivity: 102.8566 cm^3
• Polarizability: 31.877829 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -3.41
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4