N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 827765
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: c1(noc(c1)CCC)C(=O)NCCCn1ncc(c1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C14H20N4O2/c1-3-5-12-8-13(17-20-12)14(19)15-6-4-7-18-10-11(2)9-16-18/h8-10H,3-7H2,1-2H3,(H,15,19)
• InChIKey: ZDYLRTHLSLYJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(4-methylpyrazol-1-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 28.331495 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.4153595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7674482
• LogD (pH = 7.4): 1.767567
• Log P: 1.7675723
• Molar Refractivity: 88.2768 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.22