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

• ChemBase编号: 682125
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1nc(no1)c1cc(ccc1)C)C)N
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)CSc1[nH]nc(n1)N)C
• InChI: InChI=1S/C15H17N7O2S/c1-9-4-3-5-10(6-9)13-17-11(24-21-13)7-22(2)12(23)8-25-15-18-14(16)19-20-15/h3-6H,7-8H2,1-2H3,(H3,16,18,19,20)
• InChIKey: NVISTTVBGUYUFE-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-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.448835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2131999
• LogD (pH = 7.4): 2.2131927
• Log P: 2.2132308
• 摩尔折射率: 108.6539 cm^3
• 极化性: 35.83594 Å^3
• 极化表面积: 126.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 126.82 Å^2
• 可自由旋转的化学键: 6