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

• ChemBase ID: 400079
• Molecular Formular: C19H16N6O2
• Molecular Mass: 360.36934
• Monoisotopic Mass: 360.13347378
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccncc2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H16N6O2/c1-25(12-16-22-18(24-27-16)14-7-9-20-10-8-14)19(26)15-11-21-23-17(15)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,23)
• InChIKey: LHAVSCWKNDSGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.785419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4069116
• LogD (pH = 7.4): 2.407305
• Log P: 2.4074895
• Molar Refractivity: 111.1913 cm^3
• Polarizability: 38.690434 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -3.11
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5