N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 574916
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1oc(cc1CNC(=O)c1ccc(c2n[nH]cc2)cc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H20N4O2/c1-12(2)9-16-10-15(22-24-16)11-19-18(23)14-5-3-13(4-6-14)17-7-8-20-21-17/h3-8,10,12H,9,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: LNKXFVYYLXTDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[(5-isobutyl-3-isoxazolyl)methyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0088336
• LogD (pH = 7.4): 3.0089817
• Log P: 3.0089839
• Molar Refractivity: 92.8404 cm^3
• Polarizability: 35.61612 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.76
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6