ethyl 4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 672747
• 分子式: C18H21FN4O4
• 平均质量: 376.3821432
• 单一同位素质量: 376.15468339
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C18H21FN4O4/c1-2-26-18(25)23-9-7-22(8-10-23)17(24)15-11-13(20-21-15)12-27-16-6-4-3-5-14(16)19/h3-6,11H,2,7-10,12H2,1H3,(H,20,21)
• InChIKey: MYTLQAAKDSWNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.081344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6408781
• LogD (pH = 7.4): 1.6400089
• Log P: 1.6408905
• 摩尔折射率: 96.1084 cm^3
• 极化性: 35.95911 Å^3
• 极化表面积: 87.76 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: 1
• Log P: 2.54
• LOG S: -5.29
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4