N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 737091
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S1(=O)(=O)CC(C(=O)N(Cc2cn(nc2)CC)CCOC)CC1
• Canonical SMILES: COCCN(C(=O)C1CCS(=O)(=O)C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C14H23N3O4S/c1-3-17-10-12(8-15-17)9-16(5-6-21-2)14(18)13-4-7-22(19,20)11-13/h8,10,13H,3-7,9,11H2,1-2H3
• InChIKey: VAHVXIISMIMSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.109644
• LogD (pH = 7.4): -1.1095697
• Log P: -1.1095687
• 摩尔折射率: 94.9176 cm^3
• 极化性: 32.747658 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.29
• LOG S: -1.81
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 7