N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 644673
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]n(c(=O)c1)c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O4S/c1-2-18(13-8-9-24(22,23)11-13)16(21)14-10-15(20)19(17-14)12-6-4-3-5-7-12/h3-7,10,13,17H,2,8-9,11H2,1H3
• InChIKey: XVWHJIHGUFXLSR-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-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0071583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0602746
• LogD (pH = 7.4): -1.7180293
• Log P: -0.52026737
• 摩尔折射率: 100.5364 cm^3
• 极化性: 34.824764 Å^3
• 极化表面积: 86.79 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: -0.55
• LOG S: -2.59
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 4