1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 705927
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c1-16-5-2-3-7-18(16)15-22-9-11-23(12-10-22)19(24)8-4-6-17-13-20-21-14-17/h2-3,5,7,13-14H,4,6,8-12,15H2,1H3,(H,20,21)
• InChIKey: MYADCKZQFRCXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 1-(2-methylbenzyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70103276
• LogD (pH = 7.4): 2.261774
• Log P: 2.5297391
• Molar Refractivity: 97.5745 cm^3
• Polarizability: 37.07367 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.58
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6