1-{4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 789147
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H22N4O4/c1-13(23)21-7-9-22(10-8-21)18(24)15-11-14(19-20-15)12-26-17-6-4-3-5-16(17)25-2/h3-6,11H,7-10,12H2,1-2H3,(H,19,20)
• InChIKey: ASJBOVWPVLMDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl}ethanone
• 别名: 1-acetyl-4-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.08135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3644058
• LogD (pH = 7.4): 0.3635367
• Log P: 0.36441818
• 摩尔折射率: 95.983 cm^3
• 极化性: 36.19675 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.41
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4