1-(2-ethoxyphenyl)-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase ID: 747895
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(C(=O)N2CCN(c3c(OCC)cccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)c1ccccc1OCC
• InChI: InChI=1S/C19H26N4O2/c1-3-7-15-14-16(21-20-15)19(24)23-12-10-22(11-13-23)17-8-5-6-9-18(17)25-4-2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,20,21)
• InChIKey: HULKOLJJZCFONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-4-(5-propyl-2H-pyrazole-3-carbonyl)piperazine
• Synonyms: 1-(2-ethoxyphenyl)-4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.766747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7089114
• LogD (pH = 7.4): 2.7074533
• Log P: 2.7092745
• Molar Refractivity: 100.0745 cm^3
• Polarizability: 37.156517 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -3.06
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6