N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase ID: 591706
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(nonc1C)CC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(Cc1nonc1C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-12-15(20-23-19-12)7-16(22)17-8-14-9-18-21(11-14)10-13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H,17,22)
• InChIKey: LFBMAFAHFREZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.658113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0105318
• LogD (pH = 7.4): 1.0105988
• Log P: 1.0105996
• Molar Refractivity: 96.8032 cm^3
• Polarizability: 31.721634 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -2.7
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6