5-(propan-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 613932
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C15H16N4O2S/c1-9(2)12-6-11(19-21-12)15(20)16-7-10-8-17-18-14(10)13-4-3-5-22-13/h3-6,8-9H,7H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: JRPLZKRRCDSXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.244186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7238712
• LogD (pH = 7.4): 2.7238894
• Log P: 2.7238953
• Molar Refractivity: 85.2025 cm^3
• Polarizability: 32.478523 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.19
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5