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

• ChemBase ID: 631244
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: c1(nc(on1)CCCC(=O)NC(c1c(n2nccc2)cccc1)C)c1occc1
• Canonical SMILES: O=C(NC(c1ccccc1n1cccn1)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C21H21N5O3/c1-15(16-7-2-3-8-17(16)26-13-6-12-22-26)23-19(27)10-4-11-20-24-21(25-29-20)18-9-5-14-28-18/h2-3,5-9,12-15H,4,10-11H2,1H3,(H,23,27)
• InChIKey: UYNCQIGLRKSWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.781506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2023063
• LogD (pH = 7.4): 3.2023623
• Log P: 3.202363
• Molar Refractivity: 118.5231 cm^3
• Polarizability: 41.529003 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -4.1
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 8