2-(4-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 676442
• Molecular Formular: C18H19FN6
• Molecular Mass: 338.3820632
• Monoisotopic Mass: 338.16552286
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Fc1ccccc1c1n[nH]cc1CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H19FN6/c19-16-5-2-1-4-15(16)17-14(12-22-23-17)13-24-8-10-25(11-9-24)18-20-6-3-7-21-18/h1-7,12H,8-11,13H2,(H,22,23)
• InChIKey: CFKCWWBGCBRASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 2-(4-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152969
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3934228
• LogD (pH = 7.4): 2.7469363
• Log P: 2.8881197
• Molar Refractivity: 96.4276 cm^3
• Polarizability: 36.685585 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -2.1
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4