4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethylbenzamide

• ChemBase编号: 723846
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S1(=O)(=O)CC(N(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H25N3O3S/c1-4-21(18-9-10-26(24,25)13-18)19(23)17-7-5-16(6-8-17)12-22-15(3)11-14(2)20-22/h5-8,11,18H,4,9-10,12-13H2,1-3H3
• InChIKey: LHHKIFWVGGKSLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylbenzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylbenzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8886264
• LogD (pH = 7.4): 0.8913595
• Log P: 0.8913945
• 摩尔折射率: 113.4866 cm^3
• 极化性: 39.36059 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: 0.34
• LOG S: -3.54
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5