3-propyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 471344
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H18N6O2/c1-2-5-11-10-13(21-20-11)16(23)18-9-7-14-19-15(22-24-14)12-6-3-4-8-17-12/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,18,23)(H,20,21)
• InChIKey: CJJMXLVKADOOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-propyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-propyl-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.851145
• LogD (pH = 7.4): 1.8496075
• Log P: 1.8512931
• Molar Refractivity: 99.5547 cm^3
• Polarizability: 33.236813 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.83
• LOG S: -2.29
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 7