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

• ChemBase ID: 710795
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1c(onc1CCNC(=O)C(n1nccc1)CC)c1ccccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-2-14(22-12-6-10-19-22)16(23)18-11-9-15-20-17(24-21-15)13-7-4-3-5-8-13/h3-8,10,12,14H,2,9,11H2,1H3,(H,18,23)
• InChIKey: GDOMGLIGIHKQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.83567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.560164
• LogD (pH = 7.4): 2.560267
• Log P: 2.5602684
• Molar Refractivity: 111.3232 cm^3
• Polarizability: 34.382877 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.25
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7