1-benzyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 319385
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-2-15-8-16(23-20-15)10-18-17(22)14-9-19-21(12-14)11-13-6-4-3-5-7-13/h3-7,9,12,16H,2,8,10-11H2,1H3,(H,18,22)
• InChIKey: LFBIFQOKUKUSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2162287
• LogD (pH = 7.4): 2.2206779
• Log P: 2.2207353
• Molar Refractivity: 98.5163 cm^3
• Polarizability: 33.078415 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.32
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 6