5-(1H-pyrazol-3-yl)-2-(pyridin-3-yl)-1,3-benzoxazole

• ChemBase ID: 665406
• Molecular Formular: C15H10N4O
• Molecular Mass: 262.2661
• Monoisotopic Mass: 262.08546096
• SMILES: c1(nc2c(o1)ccc(c1n[nH]cc1)c2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc2c(o1)ccc(c2)c1n[nH]cc1
• InChI: InChI=1S/C15H10N4O/c1-2-11(9-16-6-1)15-18-13-8-10(3-4-14(13)20-15)12-5-7-17-19-12/h1-9H,(H,17,19)
• InChIKey: QVVLTWVRHLSDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-3-yl)-2-(pyridin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 5-(1H-pyrazol-3-yl)-2-(pyridin-3-yl)-1,3-benzoxazole
• Synonyms: 5-(1H-pyrazol-3-yl)-2-pyridin-3-yl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.767419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4580052
• LogD (pH = 7.4): 2.464144
• Log P: 2.464223
• Molar Refractivity: 84.1194 cm^3
• Polarizability: 31.036863 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.1
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 2