N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 740666
• 分子式: C16H18FN3O3S
• 平均质量: 351.3958232
• 单一同位素质量: 351.10529067
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1c1cccc(c1)F)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H18FN3O3S/c1-2-20(13-6-7-24(22,23)10-13)16(21)14-9-18-19-15(14)11-4-3-5-12(17)8-11/h3-5,8-9,13H,2,6-7,10H2,1H3,(H,18,19)
• InChIKey: WMGQVQZYYCOHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.5305195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8880647
• LogD (pH = 7.4): 0.8877721
• Log P: 0.88809144
• 摩尔折射率: 88.8974 cm^3
• 极化性: 35.124264 Å^3
• 极化表面积: 83.13 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: 1
• Log P: 0.0
• LOG S: -3.07
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4