N-(1,2-oxazol-3-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 538946
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCc2nocc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCc1ccon1
• InChI: InChI=1S/C14H12N4O2/c19-14(15-9-12-6-8-20-18-12)11-3-1-10(2-4-11)13-5-7-16-17-13/h1-8H,9H2,(H,15,19)(H,16,17)
• InChIKey: MMKHIBCCKIFJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-(isoxazol-3-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5551631
• LogD (pH = 7.4): 1.5553104
• Log P: 1.5553123
• Molar Refractivity: 74.0171 cm^3
• Polarizability: 28.330803 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -1.75
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4