(3S,4S)-3-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 794578
• 分子式: C11H15N5O3S
• 平均质量: 297.3335
• 单一同位素质量: 297.08956037
• SMILES: c1(c2n([C@@H]3CS(=O)(=O)C[C@H]3O)ccn2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C11H15N5O3S/c1-2-16-11(13-7-14-16)10-12-3-4-15(10)8-5-20(18,19)6-9(8)17/h3-4,7-9,17H,2,5-6H2,1H3/t8-,9-/m1/s1
• InChIKey: VXUVJRZNCSNYJM-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-[2-(2-ethyl-1,2,4-triazol-3-yl)imidazol-1-yl]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.543359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3711889
• LogD (pH = 7.4): -1.3318263
• Log P: -1.3312957
• 摩尔折射率: 103.0371 cm^3
• 极化性: 27.858545 Å^3
• 极化表面积: 102.9 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: 6
• 质子供体: 1
• Log P: -1.13
• LOG S: -1.71
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 3