4-(5-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 759331
• 分子式: C18H15F2N3OS
• 平均质量: 359.3930064
• 单一同位素质量: 359.09038956
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)c1nnn(c1)Cc1c(F)cccc1F)(O)C
• InChI: InChI=1S/C18H15F2N3OS/c1-18(2,24)9-8-12-6-7-17(25-12)16-11-23(22-21-16)10-13-14(19)4-3-5-15(13)20/h3-7,11,24H,10H2,1-2H3
• InChIKey: QXHXFMNWAMFUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-{5-[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]-2-thienyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.645705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3764157
• LogD (pH = 7.4): 4.3764157
• Log P: 4.376416
• 摩尔折射率: 101.3068 cm^3
• 极化性: 35.326874 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.17
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5