3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methylbenzamide

• ChemBase编号: 619658
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2cc(n3nc(cc3C)C)ccc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C17H21N3O4S/c1-11-7-12(2)20(18-11)14-6-4-5-13(8-14)17(22)19(3)15-9-25(23,24)10-16(15)21/h4-8,15-16,21H,9-10H2,1-3H3/t15-,16-/m1/s1
• InChIKey: YBGZJDSSMMWDLG-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22353674
• LogD (pH = 7.4): -0.22223961
• Log P: -0.22222282
• 摩尔折射率: 94.2672 cm^3
• 极化性: 37.075745 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: -0.45
• LOG S: -2.78
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3