1-(2-methoxyethyl)-4-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperazine

• ChemBase ID: 839445
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(C(=O)N2CCN(CC2)CCOC)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-14-4-3-5-15(12-14)17-16(13-19-20-17)18(23)22-8-6-21(7-9-22)10-11-24-2/h3-5,12-13H,6-11H2,1-2H3,(H,19,20)
• InChIKey: YDRKBUIOGJPORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.799883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56316817
• LogD (pH = 7.4): 1.8157176
• Log P: 1.9220634
• Molar Refractivity: 95.5162 cm^3
• Polarizability: 37.070183 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.18
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5