N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 768027
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C15H22N4O2/c1-4-5-11-8-14(18-17-11)15(20)16-9-12-7-13(21-19-12)6-10(2)3/h7-8,10H,4-6,9H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: MFYDHKCRYOEMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.791939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1722357
• LogD (pH = 7.4): 2.1706676
• Log P: 2.1723838
• Molar Refractivity: 81.7731 cm^3
• Polarizability: 30.156685 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -2.83
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7