1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(pyridin-4-yl)piperazine

• ChemBase ID: 421130
• Molecular Formular: C19H18FN5O
• Molecular Mass: 351.3775232
• Monoisotopic Mass: 351.14953844
• SMILES: c1(C(=O)N2CCN(c3ccncc3)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H18FN5O/c20-15-3-1-2-14(12-15)18-17(13-22-23-18)19(26)25-10-8-24(9-11-25)16-4-6-21-7-5-16/h1-7,12-13H,8-11H2,(H,22,23)
• InChIKey: DRHGVPRQVLDCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.549369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2888099
• LogD (pH = 7.4): 1.4368359
• Log P: 2.1444104
• Molar Refractivity: 97.9895 cm^3
• Polarizability: 37.04848 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: 0.8
• LOG S: -2.44
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3