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

• ChemBase ID: 427499
• Molecular Formular: C25H20N6O4
• Molecular Mass: 468.4641
• Monoisotopic Mass: 468.15460315
• SMILES: n1c(noc1CCNC(=O)c1ccc(n2ncc(c2)NC(=O)c2cocc2)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C25H20N6O4/c32-24(26-12-10-22-29-23(30-35-22)17-4-2-1-3-5-17)18-6-8-21(9-7-18)31-15-20(14-27-31)28-25(33)19-11-13-34-16-19/h1-9,11,13-16H,10,12H2,(H,26,32)(H,28,33)
• InChIKey: GMXOHGJENZIKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide
• IUPAC Traditional name: N-[1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}phenyl)pyrazol-4-yl]furan-3-carboxamide
• Synonyms: N-{1-[4-({[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.479247
• LogD (pH = 7.4): 3.479252
• Log P: 3.4792562
• Molar Refractivity: 141.1079 cm^3
• Polarizability: 48.39892 Å^3
• Polar Surface Area: 128.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.58
• LOG S: -6.73
• Polar Surface Area: 128.08 Å^2
• Rotatable Bonds: 8