N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 499073
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2c(n3nccc3)cccc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1ccccc1n1cccn1)C
• InChI: InChI=1S/C15H17N3O4S/c1-17(13-9-23(21,22)10-14(13)19)15(20)11-5-2-3-6-12(11)18-8-4-7-16-18/h2-8,13-14,19H,9-10H2,1H3/t13-,14-/m1/s1
• InChIKey: SOZCGVQZILLLCE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-2-(pyrazol-1-yl)benzamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.695167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5532106
• LogD (pH = 7.4): -0.55315524
• Log P: -0.5531543
• 摩尔折射率: 84.526 cm^3
• 极化性: 33.568275 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.14
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3