2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 505513
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(CC(=O)N2CCN(CC2)C/C=C/c2ccccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N4O/c1-16-19(17(2)22-21-16)15-20(25)24-13-11-23(12-14-24)10-6-9-18-7-4-3-5-8-18/h3-9H,10-15H2,1-2H3,(H,21,22)/b9-6+
• InChIKey: HDFJZVJJVIOCJU-RMKNXTFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9842808
• LogD (pH = 7.4): 2.0112348
• Log P: 2.0680275
• 摩尔折射率: 103.3911 cm^3
• 极化性: 38.670734 Å^3
• 极化表面积: 52.23 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: 2.57
• LOG S: -3.86
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5