1-[(2-methylphenyl)methyl]-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase ID: 598874
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C21H23N5O/c1-16-4-2-3-5-18(16)15-25-10-12-26(13-11-25)21(27)20-14-19(23-24-20)17-6-8-22-9-7-17/h2-9,14H,10-13,15H2,1H3,(H,23,24)
• InChIKey: ZWPUQJBJPZLKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-4-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]piperazine
• Synonyms: 1-(2-methylbenzyl)-4-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81607676
• LogD (pH = 7.4): 2.2258217
• Log P: 2.3958406
• Molar Refractivity: 106.8059 cm^3
• Polarizability: 41.407566 Å^3
• Polar Surface Area: 65.12 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: 0.77
• LOG S: -2.49
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4