1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3-phenylpiperazine

• ChemBase ID: 785814
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H19FN4O/c21-16-8-4-7-15(11-16)19-17(12-23-24-19)20(26)25-10-9-22-18(13-25)14-5-2-1-3-6-14/h1-8,11-12,18,22H,9-10,13H2,(H,23,24)
• InChIKey: XPRZPJVUPOOGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.540313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2932162
• LogD (pH = 7.4): 2.7828343
• Log P: 2.9995117
• Molar Refractivity: 98.636 cm^3
• Polarizability: 38.329414 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -3.14
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3