1-(2-phenoxyethyl)-4-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase ID: 395952
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c25-20(17-15-21-22-19(17)18-7-4-14-27-18)24-10-8-23(9-11-24)12-13-26-16-5-2-1-3-6-16/h1-7,14-15H,8-13H2,(H,21,22)
• InChIKey: ZXVJHIIPOCGUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-4-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(2-phenoxyethyl)-4-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperazine
• Synonyms: 1-(2-phenoxyethyl)-4-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.8

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.093166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6833186
• LogD (pH = 7.4): 2.7945073
• Log P: 2.876815
• Molar Refractivity: 106.8736 cm^3
• Polarizability: 41.711914 Å^3
• Polar Surface Area: 61.46 Å^2