N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(furan-2-yl)-2-oxoacetamide

• ChemBase ID: 706059
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: n1(nc(cc1C)C)CC(NC(=O)C(=O)c1occc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C14H17N3O3/c1-9-7-11(3)17(16-9)8-10(2)15-14(19)13(18)12-5-4-6-20-12/h4-7,10H,8H2,1-3H3,(H,15,19)
• InChIKey: QTWPFYJNDATXAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(furan-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-(furan-2-yl)-2-oxoacetamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-(2-furyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.639216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94159263
• LogD (pH = 7.4): 0.94449544
• Log P: 0.94455504
• Molar Refractivity: 84.5179 cm^3
• Polarizability: 27.643646 Å^3
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -3.58
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 5