N-(furan-2-ylmethyl)-2-{3-[3-(pyridin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 859841
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: n1n(CC(=O)NCc2occc2)ccc1c1cc(c2ncccc2)ccc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1cccc(c1)c1ccccn1)NCc1ccco1
• InChI: InChI=1S/C21H18N4O2/c26-21(23-14-18-7-4-12-27-18)15-25-11-9-20(24-25)17-6-3-5-16(13-17)19-8-1-2-10-22-19/h1-13H,14-15H2,(H,23,26)
• InChIKey: QZUDMSYKRFZDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-{3-[3-(pyridin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-{3-[3-(pyridin-2-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-(2-furylmethyl)-2-{3-[3-(2-pyridinyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.987856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8983767
• LogD (pH = 7.4): 2.9286199
• Log P: 2.9290214
• Molar Refractivity: 112.1399 cm^3
• Polarizability: 41.35635 Å^3
• Polar Surface Area: 72.95 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: 3.12
• LOG S: -4.48
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6