4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazine-1-sulfonamide

• ChemBase ID: 737307
• Molecular Formular: C14H16FN5O3S
• Molecular Mass: 353.3719432
• Monoisotopic Mass: 353.09578862
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCN(S(=O)(=O)N)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)F)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C14H16FN5O3S/c15-11-3-1-10(2-4-11)12-9-13(18-17-12)14(21)19-5-7-20(8-6-19)24(16,22)23/h1-4,9H,5-8H2,(H,17,18)(H2,16,22,23)
• InChIKey: AAVURKZGGSHHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]piperazine-1-sulfonamide
• Synonyms: 4-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.397325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21587442
• LogD (pH = 7.4): -0.22003874
• Log P: -0.21580069
• Molar Refractivity: 86.1723 cm^3
• Polarizability: 34.147926 Å^3
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.99
• LOG S: -1.39
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 2