ethyl 4-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 647435
• Molecular Formular: C20H27FN4O3
• Molecular Mass: 390.4517832
• Monoisotopic Mass: 390.20671896
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C20H27FN4O3/c1-2-28-20(27)19-16(11-22-23-19)12-24-8-9-25(17(14-24)7-10-26)13-15-5-3-4-6-18(15)21/h3-6,11,17,26H,2,7-10,12-14H2,1H3,(H,22,23)
• InChIKey: BUUUTKPBPCAOKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.966167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19630972
• LogD (pH = 7.4): 1.6910104
• Log P: 1.9088813
• Molar Refractivity: 106.397 cm^3
• Polarizability: 40.36682 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.92
• LOG S: -1.77
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 7