2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide

• ChemBase编号: 682348
• 分子式: C13H17N7OS2
• 平均质量: 351.45038
• 单一同位素质量: 351.0936002
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)CSc1nc(n[nH]1)CC
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C13H17N7OS2/c1-3-10-16-12(18-17-10)22-7-11(21)14-5-4-9-6-20-13(15-9)23-8(2)19-20/h6H,3-5,7H2,1-2H3,(H,14,21)(H,16,17,18)
• InChIKey: HYXSEGINHAOQFZ-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-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8382964
• LogD (pH = 7.4): 1.7861866
• Log P: 1.8423241
• 摩尔折射率: 112.1357 cm^3
• 极化性: 33.74767 Å^3
• 极化表面积: 100.86 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: 1.64
• LOG S: -3.17
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 7