1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase ID: 763865
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H31N5/c1-17-6-5-9-22-20(17)16-26-12-10-25(11-13-26)15-19-14-23-24-21(19)18-7-3-2-4-8-18/h5-6,9,14,18H,2-4,7-8,10-13,15-16H2,1H3,(H,23,24)
• InChIKey: ZLKUESSFDXQEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• Synonyms: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4857024
• LogD (pH = 7.4): 3.1083236
• Log P: 3.4125125
• Molar Refractivity: 107.1066 cm^3
• Polarizability: 41.218365 Å^3
• Polar Surface Area: 48.05 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: 2.04
• LOG S: -1.21
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5