2-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 724067
• 分子式: C15H11F3N4OS
• 平均质量: 352.3342496
• 单一同位素质量: 352.06056665
• SMILES: c1(nnn(c1)CC(=O)Nc1c(c(c(cc1)F)F)F)c1c(ccs1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)Cn1nnc(c1)c1sccc1C
• InChI: InChI=1S/C15H11F3N4OS/c1-8-4-5-24-15(8)11-6-22(21-20-11)7-12(23)19-10-3-2-9(16)13(17)14(10)18/h2-6H,7H2,1H3,(H,19,23)
• InChIKey: JBIUYRWPJPXDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: 2-[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
• 别名: 2-[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.303174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.684265
• LogD (pH = 7.4): 3.6842146
• Log P: 3.684266
• 摩尔折射率: 95.0248 cm^3
• 极化性: 31.305708 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.55
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4