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

• ChemBase编号: 598874
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-4-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]piperazine
• 别名: 1-(2-methylbenzyl)-4-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 9.310289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81607676
• LogD (pH = 7.4): 2.2258217
• Log P: 2.3958406
• 摩尔折射率: 106.8059 cm^3
• 极化性: 41.407566 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.49
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4