ethyl 4-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 647435
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C20H27FN4O3/c1-2-28-20(27)19-16(11-22-23-19)12-24-8-9-25(17(14-24)7-10-26)13-15-5-3-4-6-18(15)21/h3-6,11,17,26H,2,7-10,12-14H2,1H3,(H,22,23)
• InChIKey: BUUUTKPBPCAOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.966167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19630972
• LogD (pH = 7.4): 1.6910104
• Log P: 1.9088813
• 摩尔折射率: 106.397 cm^3
• 极化性: 40.36682 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -1.77
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7