(3S,4S)-1-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 524174
• 分子式: C13H14F3N3O3S
• 平均质量: 349.3287696
• 单一同位素质量: 349.07079698
• SMILES: c12c(nn(c1sc(c2)C(=O)N1C[C@@H]([C@H](CC1)O)O)C)C(F)(F)F
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C13H14F3N3O3S/c1-18-12-6(10(17-18)13(14,15)16)4-9(23-12)11(22)19-3-2-7(20)8(21)5-19/h4,7-8,20-21H,2-3,5H2,1H3/t7-,8-/m0/s1
• InChIKey: DEIFMDBMNAEYEU-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.645928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8776247
• LogD (pH = 7.4): 0.8776245
• Log P: 0.8776248
• 摩尔折射率: 86.3984 cm^3
• 极化性: 28.443886 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.45
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1