N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(4-fluorophenyl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 557492
• Molecular Formular: C16H16FN5O
• Molecular Mass: 313.3295432
• Monoisotopic Mass: 313.13388838
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1nc(cc1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ccc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C16H16FN5O/c1-11-9-15(21(2)19-11)18-16(23)10-22-8-7-14(20-22)12-3-5-13(17)6-4-12/h3-9H,10H2,1-2H3,(H,18,23)
• InChIKey: QWCJHLILZLJUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(4-fluorophenyl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2,5-dimethylpyrazol-3-yl)-2-[3-(4-fluorophenyl)pyrazol-1-yl]acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(4-fluorophenyl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.067152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1369133
• LogD (pH = 7.4): 2.1376793
• Log P: 2.1376898
• Molar Refractivity: 107.0521 cm^3
• Polarizability: 32.548134 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.44
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4