1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-yl)piperazine

• ChemBase ID: 547867
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: n1(ncc(c1)CN1CCN(c2cnccc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H23N5/c1-17-4-2-5-19(12-17)25-16-18(13-22-25)15-23-8-10-24(11-9-23)20-6-3-7-21-14-20/h2-7,12-14,16H,8-11,15H2,1H3
• InChIKey: QFZLFOBNKIPZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-yl)piperazine
• IUPAC Traditional name: 1-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-4-(pyridin-3-yl)piperazine
• Synonyms: 1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2689575
• LogD (pH = 7.4): 2.847665
• Log P: 3.0344498
• Molar Refractivity: 102.3953 cm^3
• Polarizability: 39.03873 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.6
• LOG S: -2.84
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4