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

• ChemBase编号: 350225
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C20H27FN4O2/c1-4-16-12-24(9-10-25(16)14(2)3)20(26)18-11-15(22-23-18)13-27-19-8-6-5-7-17(19)21/h5-8,11,14,16H,4,9-10,12-13H2,1-3H3,(H,22,23)
• InChIKey: IWIMEKSRKPLRES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.083163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90814745
• LogD (pH = 7.4): 2.6294959
• Log P: 3.1503775
• 摩尔折射率: 103.5752 cm^3
• 极化性: 39.13782 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.4
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6