1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase编号: 455757
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-3-18-16(2)19(22-21-18)20(25)24-14-12-23(13-15-24)11-7-10-17-8-5-4-6-9-17/h4-10H,3,11-15H2,1-2H3,(H,21,22)/b10-7+
• InChIKey: WXCBWCUKJDCITF-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

理论计算性质

JChem

• Acid pKa: 11.702256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0901206
• LogD (pH = 7.4): 2.9827063
• Log P: 3.0222592
• 摩尔折射率: 103.7356 cm^3
• 极化性: 38.462524 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: 1.93
• LOG S: -3.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5