3-(5-{1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 705987
• 分子式: C15H14N4OS2
• 平均质量: 330.42786
• 单一同位素质量: 330.06090309
• SMILES: c1(nnn(c1)Cc1nc(cs1)CC)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nnn(c1)Cc1scc(n1)CC
• InChI: InChI=1S/C15H14N4OS2/c1-2-12-10-22-15(16-12)8-19-7-13(17-18-19)14-6-11(9-21-14)4-3-5-20/h6-7,9-10,20H,2,5,8H2,1H3
• InChIKey: HJZBZADFMXAQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1,2,3-triazol-4-yl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.088978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8247821
• LogD (pH = 7.4): 2.82528
• Log P: 2.8252864
• 摩尔折射率: 95.7867 cm^3
• 极化性: 33.665974 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.27
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6