4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine

• ChemBase ID: 518691
• Molecular Formular: C23H26F2N4
• Molecular Mass: 396.4761464
• Monoisotopic Mass: 396.21255329
• SMILES: n1(nc(c(c1)CN1CC(N(CC1)C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C23H26F2N4/c1-16-6-4-5-7-20(16)23-18(14-28-11-10-27(3)17(2)13-28)15-29(26-23)22-9-8-19(24)12-21(22)25/h4-9,12,15,17H,10-11,13-14H2,1-3H3
• InChIKey: TYNZZWLFJTXWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine
• IUPAC Traditional name: 4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-1,2-dimethylpiperazine
• Synonyms: 4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1307366
• LogD (pH = 7.4): 3.8598042
• Log P: 5.0960565
• Molar Refractivity: 113.6695 cm^3
• Polarizability: 44.63995 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.17
• LOG S: -4.64
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4