2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 573633
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(CC(=O)N2CCN(c3c(OCC)cccc3)CC2)c([nH]nc1C)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N4O2/c1-4-25-18-8-6-5-7-17(18)22-9-11-23(12-10-22)19(24)13-16-14(2)20-21-15(16)3/h5-8H,4,9-13H2,1-3H3,(H,20,21)
• InChIKey: SJFNBBNEOCBIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(2-ethoxyphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 15.111213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8205976
• LogD (pH = 7.4): 1.823854
• Log P: 1.8238956
• 摩尔折射率: 100.1702 cm^3
• 极化性: 37.28378 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5