N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 580632
• 分子式: C11H17N3O4S
• 平均质量: 287.33538
• 单一同位素质量: 287.09397704
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2cn(nc2)C(C)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C11H17N3O4S/c1-7(2)14-4-8(3-12-14)11(16)13-9-5-19(17,18)6-10(9)15/h3-4,7,9-10,15H,5-6H2,1-2H3,(H,13,16)/t9-,10-/m1/s1
• InChIKey: TYIORAJLONBRQW-NXEZZACHSA-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]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.26894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6614181
• LogD (pH = 7.4): -1.6614065
• Log P: -1.6614058
• 摩尔折射率: 79.3384 cm^3
• 极化性: 27.012661 Å^3
• 极化表面积: 101.29 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: 2
• Log P: -1.59
• LOG S: -1.25
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3