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

• ChemBase编号: 353351
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)n[nH]c(c1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O3S/c1-2-19(13-8-9-23(21,22)11-13)16(20)15-10-14(17-18-15)12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3,(H,17,18)
• InChIKey: CRLFRFJFMAQGTG-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-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-phenyl-1H-pyrazole-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.035885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66537666
• LogD (pH = 7.4): 0.6644119
• Log P: 0.6653906
• 摩尔折射率: 88.5585 cm^3
• 极化性: 35.41716 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: 1.03
• LOG S: -2.51
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4