1-(4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 490220
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n1(nc(c(c1)CN1CCN(C(=O)C)CC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H25FN4OS/c1-15-12-19(16(2)29-15)22-18(13-25-8-10-26(11-9-25)17(3)28)14-27(24-22)21-7-5-4-6-20(21)23/h4-7,12,14H,8-11,13H2,1-3H3
• InChIKey: DWZARLVGMRHQNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1744835
• LogD (pH = 7.4): 4.256067
• Log P: 4.3224163
• 摩尔折射率: 115.4827 cm^3
• 极化性: 45.083603 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.97
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4