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

• ChemBase ID: 724937
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1c(oc(n1)CNC(=O)C(n1nccc1)CC)c1ccccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-2-13(21-10-6-9-18-21)15(22)17-11-14-19-20-16(23-14)12-7-4-3-5-8-12/h3-10,13H,2,11H2,1H3,(H,17,22)
• InChIKey: UYLQRDLTDWACAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.281113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1908542
• LogD (pH = 7.4): 1.1909524
• Log P: 1.1909589
• Molar Refractivity: 106.7496 cm^3
• Polarizability: 32.54461 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: 0.71
• LOG S: -2.08
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6