1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(6-methylpyridin-2-yl)piperazine

• ChemBase ID: 513490
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C20H20FN5O/c1-14-3-2-4-19(22-14)25-9-11-26(12-10-25)20(27)18-13-17(23-24-18)15-5-7-16(21)8-6-15/h2-8,13H,9-12H2,1H3,(H,23,24)
• InChIKey: VHYXQFQBZLJUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(6-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-(6-methylpyridin-2-yl)piperazine
• Synonyms: 1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-(6-methyl-2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.404198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4070308
• LogD (pH = 7.4): 2.7079322
• Log P: 2.917596
• Molar Refractivity: 102.772 cm^3
• Polarizability: 38.81351 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -2.65
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3