2-{[4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethylphenyl)acetamide

• ChemBase编号: 130176
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: CCn1c(c2cnccc2)nnc1SCC(=O)Nc1ccc(CC)cc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)CSc1nnc(n1CC)c1cccnc1
• InChI: InChI=1S/C19H21N5OS/c1-3-14-7-9-16(10-8-14)21-17(25)13-26-19-23-22-18(24(19)4-2)15-6-5-11-20-12-15/h5-12H,3-4,13H2,1-2H3,(H,21,25)
• InChIKey: UWCCKVJVOHTHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethylphenyl)acetamide
• IUPAC传统名: 2-{[4-ethyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethylphenyl)acetamide
• 别名: VUAA1

登记号

• PubChem SID: 162224460
• PubChem CID: 1319135
• Chemspider ID: 1105882
• 维基百科标题: VUAA1

理论计算性质

• Acid pKa: 13.898022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.142275
• LogD (pH = 7.4): 3.1531732
• Log P: 3.1533146
• 摩尔折射率: 118.2029 cm^3
• 极化性: 40.391987 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true