4-[(diethylamino)methyl]-5-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 749899
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: c1(cc(oc1CC)C(=O)NCCn1nccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCn1cccn1)CC
• InChI: InChI=1S/C17H26N4O2/c1-4-15-14(13-20(5-2)6-3)12-16(23-15)17(22)18-9-11-21-10-7-8-19-21/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,18,22)
• InChIKey: WNZGYPNZOCIERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(pyrazol-1-yl)ethyl]furan-2-carboxamide
• Synonyms: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.231552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9240938
• LogD (pH = 7.4): 0.8501719
• Log P: 1.7144861
• Molar Refractivity: 103.13 cm^3
• Polarizability: 34.460777 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.46
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 9