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

• ChemBase ID: 442368
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H20N6O2/c1-3-6-12-11-14(23(2)21-12)17(24)19-10-8-15-20-16(22-25-15)13-7-4-5-9-18-13/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H,19,24)
• InChIKey: GPYXDHWFQNHLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.438431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8867872
• LogD (pH = 7.4): 1.8868787
• Log P: 1.8868799
• Molar Refractivity: 114.7707 cm^3
• Polarizability: 34.992626 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.01
• LOG S: -2.54
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 7