2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 475750
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(CC(=O)N2CCN(c3c(F)cccc3)CC2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21FN4O/c1-12-14(13(2)20-19-12)11-17(23)22-9-7-21(8-10-22)16-6-4-3-5-15(16)18/h3-6H,7-11H2,1-2H3,(H,19,20)
• InChIKey: PEEBSHYGMNBJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• Log P: 1.7674608
• 摩尔折射率: 89.1748 cm^3
• 极化性: 32.603916 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.111213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.764382
• LogD (pH = 7.4): 1.767422

Provided by Chembridge

• Log P: 2.02
• LOG S: -3.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1