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

• ChemBase ID: 675668
• Molecular Formular: C17H18ClN5O2
• Molecular Mass: 359.81012
• Monoisotopic Mass: 359.11490252
• SMILES: n1c(noc1CCNC(=O)C(n1nccc1)CC)c1ccc(cc1)Cl
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN5O2/c1-2-14(23-11-3-9-20-23)17(24)19-10-8-15-21-16(22-25-15)12-4-6-13(18)7-5-12/h3-7,9,11,14H,2,8,10H2,1H3,(H,19,24)
• InChIKey: IAVFVELYSGUMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1243522
• LogD (pH = 7.4): 3.1244552
• Log P: 3.1244566
• Molar Refractivity: 116.2538 cm^3
• Polarizability: 36.28261 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: 3.05
• LOG S: -4.43
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7