4-[(1S,2R)-1-hydroxy-2-{4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}propyl]phenol

• ChemBase编号: 832479
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(nnc(c1)c1ccc(C#CC(O)(C)C)cc1)[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: Oc1ccc(cc1)[C@@H]([C@H](n1nnc(c1)c1ccc(cc1)C#CC(O)(C)C)C)O
• InChI: InChI=1S/C22H23N3O3/c1-15(21(27)18-8-10-19(26)11-9-18)25-14-20(23-24-25)17-6-4-16(5-7-17)12-13-22(2,3)28/h4-11,14-15,21,26-28H,1-3H3/t15-,21-/m1/s1
• InChIKey: AQTSJHOKWYQQLA-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R)-1-hydroxy-2-{4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}propyl]phenol
• IUPAC传统名: 4-[(1S,2R)-1-hydroxy-2-{4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1,2,3-triazol-1-yl}propyl]phenol
• 别名: 4-((1S*,2R*)-1-hydroxy-2-{4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}propyl)phenol

理论计算性质

JChem

• Acid pKa: 9.471033
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6640525
• LogD (pH = 7.4): 3.6604488
• Log P: 3.6640995
• 摩尔折射率: 116.5622 cm^3
• 极化性: 42.189194 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.0
• LOG S: -3.93
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6