2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 384618
• 分子式: C17H20FN3O3S
• 平均质量: 365.4224032
• 单一同位素质量: 365.12094074
• SMILES: S1(=O)(=O)CC(CC(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)CC1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H20FN3O3S/c1-20(17(22)8-13-6-7-25(23,24)12-13)10-14-9-19-21(11-14)16-4-2-15(18)3-5-16/h2-5,9,11,13H,6-8,10,12H2,1H3
• InChIKey: LXXOOXPGINSQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4918755
• LogD (pH = 7.4): 0.49190655
• Log P: 0.49190697
• 摩尔折射率: 93.4523 cm^3
• 极化性: 36.500156 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.18
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5