1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-[3-(4-fluorophenoxy)propyl]piperazine

• ChemBase ID: 728819
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: c1(C(=O)N2CCN(CC2)CCCOc2ccc(F)cc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCN(CC1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O2/c1-3-25-16(2)19(15-22-25)20(26)24-12-10-23(11-13-24)9-4-14-27-18-7-5-17(21)6-8-18/h5-8,15H,3-4,9-14H2,1-2H3
• InChIKey: HJWPXAMZGSMTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-[3-(4-fluorophenoxy)propyl]piperazine
• IUPAC Traditional name: 1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-[3-(4-fluorophenoxy)propyl]piperazine
• Synonyms: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-4-[3-(4-fluorophenoxy)propyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6265325
• LogD (pH = 7.4): 1.8511099
• Log P: 1.9492984
• Molar Refractivity: 115.4156 cm^3
• Polarizability: 38.983253 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.71
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7