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

• ChemBase ID: 426311
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(c2nc(no2)c2cc3nc[nH]c3cc2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2)C)C
• InChI: InChI=1S/C17H18N6O/c1-10(2)6-12-8-15(23(3)21-12)17-20-16(22-24-17)11-4-5-13-14(7-11)19-9-18-13/h4-5,7-10H,6H2,1-3H3,(H,18,19)
• InChIKey: ICHJCVRNKZKBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0385509
• LogD (pH = 7.4): 3.2884126
• Log P: 3.293162
• Molar Refractivity: 123.2462 cm^3
• Polarizability: 36.184418 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: 2.93
• LOG S: -4.05
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4