1-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine

• ChemBase ID: 577031
• Molecular Formular: C22H25ClN4O
• Molecular Mass: 396.9131
• Monoisotopic Mass: 396.17168912
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1c(Cl)cccc1)CN1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN1CCN(CC1)C
• InChI: InChI=1S/C22H25ClN4O/c1-25-11-13-26(14-12-25)15-17-16-27(18-7-9-19(28-2)10-8-18)24-22(17)20-5-3-4-6-21(20)23/h3-10,16H,11-15H2,1-2H3
• InChIKey: JPXNASOOVZQWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}-4-methylpiperazine
• Synonyms: 1-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6975714
• LogD (pH = 7.4): 3.4718797
• Log P: 4.3270297
• Molar Refractivity: 115.0447 cm^3
• Polarizability: 46.156277 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -3.75
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5