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

• ChemBase ID: 323067
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(nc(on1)CCCC(=O)NCc1c(n[nH]c1)c1ccccc1)c1occc1
• Canonical SMILES: O=C(NCc1c[nH]nc1c1ccccc1)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H19N5O3/c26-17(9-4-10-18-23-20(25-28-18)16-8-5-11-27-16)21-12-15-13-22-24-19(15)14-6-2-1-3-7-14/h1-3,5-8,11,13H,4,9-10,12H2,(H,21,26)(H,22,24)
• InChIKey: VRGJBGDZSVKWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3335495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1486592
• LogD (pH = 7.4): 3.1487718
• Log P: 3.1487732
• Molar Refractivity: 114.1942 cm^3
• Polarizability: 40.36007 Å^3
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.93
• LOG S: -3.59
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 8