2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 850588
• Molecular Formular: C16H16FN5O2
• Molecular Mass: 329.3289432
• Monoisotopic Mass: 329.128803
• SMILES: c1(n(ncc1)C)NC(=O)Cn1ncc(c1)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1cnn(c1)CC(=O)Nc1ccnn1C)F
• InChI: InChI=1S/C16H16FN5O2/c1-21-15(5-6-18-21)20-16(23)10-22-9-11(8-19-22)13-7-12(17)3-4-14(13)24-2/h3-9H,10H2,1-2H3,(H,20,23)
• InChIKey: IGECQSKMDKQEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[4-(5-fluoro-2-methoxyphenyl)pyrazol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide
• Synonyms: 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.077239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.462674
• LogD (pH = 7.4): 1.4627957
• Log P: 1.4627982
• Molar Refractivity: 109.2958 cm^3
• Polarizability: 33.334686 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.71
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5