3-ethyl-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine

• ChemBase编号: 333036
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H24N4O3/c1-3-13-11-22(9-8-19-13)18(23)15-10-14(20-21-15)12-25-17-7-5-4-6-16(17)24-2/h4-7,10,13,19H,3,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: OJZOHFNTHSUYQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.084998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.76623684
• LogD (pH = 7.4): 0.9669132
• Log P: 1.6935734
• 摩尔折射率: 95.3599 cm^3
• 极化性: 36.46863 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.17
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6