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

• ChemBase ID: 540513
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(C(=O)N(Cc2nc(no2)c2cnccc2)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C16H18N6O2/c1-3-5-12-8-13(20-19-12)16(23)22(2)10-14-18-15(21-24-14)11-6-4-7-17-9-11/h4,6-9H,3,5,10H2,1-2H3,(H,19,20)
• InChIKey: FPUYAOQPSDSIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.764381
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5030665
• LogD (pH = 7.4): 1.5070918
• Log P: 1.5089865
• Molar Refractivity: 100.124 cm^3
• Polarizability: 33.228115 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.99
• LOG S: -2.42
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 6