N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-2-[3-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 379163
• Molecular Formular: C20H18FN5O2
• Molecular Mass: 379.3876232
• Monoisotopic Mass: 379.14445306
• SMILES: c1(n(ncc1)Cc1cc(F)ccc1)NC(=O)Cn1nc(c2oc(cc2)C)cc1
• Canonical SMILES: Fc1cccc(c1)Cn1nccc1NC(=O)Cn1ccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C20H18FN5O2/c1-14-5-6-18(28-14)17-8-10-25(24-17)13-20(27)23-19-7-9-22-26(19)12-15-3-2-4-16(21)11-15/h2-11H,12-13H2,1H3,(H,23,27)
• InChIKey: GHRIURCDPHFOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-2-[3-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}-2-[3-(5-methylfuran-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]-2-[3-(5-methyl-2-furyl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.022549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.990524
• LogD (pH = 7.4): 2.990599
• Log P: 2.9906008
• Molar Refractivity: 124.6138 cm^3
• Polarizability: 39.03396 Å^3
• Polar Surface Area: 77.88 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: 3.63
• LOG S: -5.07
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 6