3-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

• ChemBase编号: 356428
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(nnn(c1)CC(O)CO)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: OCC(Cn1nnc(c1)c1ccc(s1)C#CC(O)(C)C)O
• InChI: InChI=1S/C14H17N3O3S/c1-14(2,20)6-5-11-3-4-13(21-11)12-8-17(16-15-12)7-10(19)9-18/h3-4,8,10,18-20H,7,9H2,1-2H3
• InChIKey: YDNVCVRPVWGDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol
• IUPAC传统名: 3-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1,2,3-triazol-1-yl}propane-1,2-diol
• 别名: 3-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-1H-1,2,3-triazol-1-yl}propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.437549
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0461016
• LogD (pH = 7.4): 1.0461017
• Log P: 1.0461022
• 摩尔折射率: 88.5162 cm^3
• 极化性: 31.325125 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: 0.75
• LOG S: -2.08
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6