2-{4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 498604
• Molecular Formular: C17H16N8O2
• Molecular Mass: 364.36134
• Monoisotopic Mass: 364.13962179
• SMILES: c1(nnn(c1)C)NC(=O)Cn1ncc(c1)c1cc(c2nc(on2)C)ccc1
• Canonical SMILES: O=C(Nc1nnn(c1)C)Cn1ncc(c1)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C17H16N8O2/c1-11-19-17(22-27-11)13-5-3-4-12(6-13)14-7-18-25(8-14)10-16(26)20-15-9-24(2)23-21-15/h3-9H,10H2,1-2H3,(H,20,26)
• InChIKey: TVJFHFLRYQRFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: N-(1-methyl-1,2,3-triazol-4-yl)-2-{4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: 2-{4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.844675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8366913
• LogD (pH = 7.4): 1.8365884
• Log P: 1.8367395
• Molar Refractivity: 132.5013 cm^3
• Polarizability: 37.424435 Å^3
• Polar Surface Area: 116.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.56
• LOG S: -2.34
• Polar Surface Area: 116.55 Å^2
• Rotatable Bonds: 5