(3S,4S)-3-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 349074
• 分子式: C22H23F2N3O3S
• 平均质量: 447.4981264
• 单一同位素质量: 447.14281905
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1c(nn(c1)c1c(cc(cc1)F)F)c1c(C)cccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN([C@@H]1CS(=O)(=O)C[C@H]1O)C
• InChI: InChI=1S/C22H23F2N3O3S/c1-14-5-3-4-6-17(14)22-15(10-26(2)20-12-31(29,30)13-21(20)28)11-27(25-22)19-8-7-16(23)9-18(19)24/h3-9,11,20-21,28H,10,12-13H2,1-2H3/t20-,21-/m1/s1
• InChIKey: QUKCUVHKRJXKKR-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.713315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0839975
• LogD (pH = 7.4): 2.8910363
• Log P: 2.922151
• 摩尔折射率: 114.4351 cm^3
• 极化性: 46.083153 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.69
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5