N-(furan-2-ylmethyl)-2-{3-[3-(6-methylpyridin-3-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 391792
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: n1n(CC(=O)NCc2occc2)ccc1c1cc(c2cnc(cc2)C)ccc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1cccc(c1)c1ccc(nc1)C)NCc1ccco1
• InChI: InChI=1S/C22H20N4O2/c1-16-7-8-19(13-23-16)17-4-2-5-18(12-17)21-9-10-26(25-21)15-22(27)24-14-20-6-3-11-28-20/h2-13H,14-15H2,1H3,(H,24,27)
• InChIKey: ALQGDAHGGBTHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-{3-[3-(6-methylpyridin-3-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-{3-[3-(6-methylpyridin-3-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-(2-furylmethyl)-2-{3-[3-(6-methyl-3-pyridinyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4417624
• LogD (pH = 7.4): 2.67058
• Log P: 2.6745412
• Molar Refractivity: 117.1034 cm^3
• Polarizability: 43.119396 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: 3.41
• LOG S: -4.83
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6