2-{1-[(2-methylphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 772839
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2n[nH]cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cc[nH]n1
• InChI: InChI=1S/C18H26N4O/c1-15-4-2-3-5-16(15)12-22-10-9-21(14-18(22)7-11-23)13-17-6-8-19-20-17/h2-6,8,18,23H,7,9-14H2,1H3,(H,19,20)
• InChIKey: MMMBXTYQTUOVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-methylbenzyl)-4-(1H-pyrazol-3-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.18295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9207458
• LogD (pH = 7.4): 0.84989715
• Log P: 1.8149374
• 摩尔折射率: 94.2977 cm^3
• 极化性: 36.17299 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -0.84
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6