2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 609640
• 分子式: C12H19N7O2S
• 平均质量: 325.38996
• 单一同位素质量: 325.13209388
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1nc(on1)CCC)CC)N
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CSc1[nH]nc(n1)N)CC
• InChI: InChI=1S/C12H19N7O2S/c1-3-5-9-14-8(18-21-9)6-19(4-2)10(20)7-22-12-15-11(13)16-17-12/h3-7H2,1-2H3,(H3,13,15,16,17)
• InChIKey: ILWBWTCUAFGOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.448832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2890465
• LogD (pH = 7.4): 1.2890394
• Log P: 1.2890774
• 摩尔折射率: 86.8025 cm^3
• 极化性: 31.163355 Å^3
• 极化表面积: 126.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.04
• 极化表面积: 126.82 Å^2
• 可自由旋转的化学键: 8