1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase ID: 698090
• Molecular Formular: C20H21FN4O2S
• Molecular Mass: 400.4697432
• Monoisotopic Mass: 400.13692515
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C20H21FN4O2S/c1-27-15-4-5-16(17(21)11-15)19-14(12-22-23-19)13-24-6-8-25(9-7-24)20(26)18-3-2-10-28-18/h2-5,10-12H,6-9,13H2,1H3,(H,22,23)
• InChIKey: ZBOFNYZPTXMQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine
• Synonyms: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5108354
• LogD (pH = 7.4): 3.063521
• Log P: 3.0780027
• Molar Refractivity: 107.6136 cm^3
• Polarizability: 41.374115 Å^3
• Polar Surface Area: 61.46 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: 2.98
• LOG S: -3.43
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4