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

• ChemBase ID: 634612
• Molecular Formular: C17H13N7O3
• Molecular Mass: 363.33022
• Monoisotopic Mass: 363.10798731
• SMILES: c1(nc(on1)CNC(=O)c1cc(n[nH]1)c1c(O)cccc1)c1ncccn1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C17H13N7O3/c25-13-5-2-1-4-10(13)11-8-12(23-22-11)17(26)20-9-14-21-16(24-27-14)15-18-6-3-7-19-15/h1-8,25H,9H2,(H,20,26)(H,22,23)
• InChIKey: QCSDDQLCHTUPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813012
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.7744836
• LogD (pH = 7.4): 1.7584026
• Log P: 1.7747015
• Molar Refractivity: 117.2491 cm^3
• Polarizability: 35.970497 Å^3
• Polar Surface Area: 142.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: -0.7
• LOG S: -1.98
• Polar Surface Area: 142.71 Å^2
• Rotatable Bonds: 5