N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 784718
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H21N3O3S/c1-3-20(14-8-9-24(22,23)11-14)17(21)16-10-15(18-19-16)13-6-4-12(2)5-7-13/h4-7,10,14H,3,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: DDDGPSOPZHCFPE-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-(4-methylphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-(4-methylphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 93.5997 cm^3
• 极化性: 37.1831 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
• Acid pKa: 9.406209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1787391
• LogD (pH = 7.4): 1.174656
• Log P: 1.178812

Provided by Chembridge

• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.15