4-(3,5-difluoro-4-methoxyphenyl)-1-[2-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 455616
• 分子式: C15H13F2N3OS
• 平均质量: 321.3450264
• 单一同位素质量: 321.07473949
• SMILES: c1(nnn(c1)CCc1sccc1)c1cc(c(c(c1)F)OC)F
• Canonical SMILES: COc1c(F)cc(cc1F)c1nnn(c1)CCc1cccs1
• InChI: InChI=1S/C15H13F2N3OS/c1-21-15-12(16)7-10(8-13(15)17)14-9-20(19-18-14)5-4-11-3-2-6-22-11/h2-3,6-9H,4-5H2,1H3
• InChIKey: XMXMEMUJZFYHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-difluoro-4-methoxyphenyl)-1-[2-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(3,5-difluoro-4-methoxyphenyl)-1-[2-(thiophen-2-yl)ethyl]-1,2,3-triazole
• 别名: 4-(3,5-difluoro-4-methoxyphenyl)-1-[2-(2-thienyl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1070533
• LogD (pH = 7.4): 4.107054
• Log P: 4.107054
• 摩尔折射率: 91.3465 cm^3
• 极化性: 30.883785 Å^3
• 极化表面积: 39.94 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: 0
• Log P: 3.04
• LOG S: -4.14
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5