4-{4-[2-(3-fluorophenyl)acetamido]-1H-pyrazol-1-yl}-N-[2-(thiophen-2-yl)ethyl]benzamide

• ChemBase ID: 340868
• Molecular Formular: C24H21FN4O2S
• Molecular Mass: 448.5125432
• Monoisotopic Mass: 448.13692515
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(F)ccc1)c1ccc(C(=O)NCCc2sccc2)cc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCc1cccs1
• InChI: InChI=1S/C24H21FN4O2S/c25-19-4-1-3-17(13-19)14-23(30)28-20-15-27-29(16-20)21-8-6-18(7-9-21)24(31)26-11-10-22-5-2-12-32-22/h1-9,12-13,15-16H,10-11,14H2,(H,26,31)(H,28,30)
• InChIKey: OGTSODUDYZEZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(3-fluorophenyl)acetamido]-1H-pyrazol-1-yl}-N-[2-(thiophen-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-{4-[2-(3-fluorophenyl)acetamido]pyrazol-1-yl}-N-[2-(thiophen-2-yl)ethyl]benzamide
• Synonyms: 4-(4-{[(3-fluorophenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-[2-(2-thienyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.274139
• LogD (pH = 7.4): 4.274126
• Log P: 4.2741485
• Molar Refractivity: 124.564 cm^3
• Polarizability: 46.30755 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.02
• LOG S: -7.92
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8