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

• ChemBase编号: 591607
• 分子式: C12H18N6OS2
• 平均质量: 326.44092
• 单一同位素质量: 326.09835123
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C12H18N6OS2/c1-4-9-14-12(17-15-9)20-6-10(19)13-5-8-11(7(2)3)16-18-21-8/h7H,4-6H2,1-3H3,(H,13,19)(H,14,15,17)
• InChIKey: SLIGAQLIJAAEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3728542
• LogD (pH = 7.4): 2.3175244
• Log P: 2.3736217
• 摩尔折射率: 85.8417 cm^3
• 极化性: 31.729399 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.78
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7