N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 330653
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: c1(C(=O)N([C@@H]2CS(=O)(=O)C[C@H]2O)C)n[nH]c2c1CCCC2
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C13H19N3O4S/c1-16(10-6-21(19,20)7-11(10)17)13(18)12-8-4-2-3-5-9(8)14-15-12/h10-11,17H,2-7H2,1H3,(H,14,15)/t10-,11-/m1/s1
• InChIKey: JHKPRQOVQHUNHQ-GHMZBOCLSA-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-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.501295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73259455
• LogD (pH = 7.4): -0.73259103
• Log P: -0.7325906
• 摩尔折射率: 76.9934 cm^3
• 极化性: 29.881693 Å^3
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.68
• LOG S: -1.36
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 2