2,3,5,6-tetramethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase编号: 826301
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c([nH]nc1)SCCNC(=O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H20N4OS/c1-9-7-10(2)12(4)13(11(9)3)14(20)16-5-6-21-15-17-8-18-19-15/h7-8H,5-6H2,1-4H3,(H,16,20)(H,17,18,19)
• InChIKey: GYUNCMHXBVWCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]benzamide
• 别名: 2,3,5,6-tetramethyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.407512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5681918
• LogD (pH = 7.4): 3.2864366
• Log P: 3.5734146
• 摩尔折射率: 89.5838 cm^3
• 极化性: 32.49684 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.77
• LOG S: -3.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5