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

• ChemBase编号: 449023
• 分子式: C8H11N7OS2
• 平均质量: 285.34924
• 单一同位素质量: 285.04665001
• SMILES: s1c(nnc1N)SCC(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(NCc1n[nH]c(n1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C8H11N7OS2/c1-4-11-5(13-12-4)2-10-6(16)3-17-8-15-14-7(9)18-8/h2-3H2,1H3,(H2,9,14)(H,10,16)(H,11,12,13)
• InChIKey: SVEBPARLMFSDHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.044525
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5534895
• LogD (pH = 7.4): -0.56249434
• Log P: -0.55303156
• 摩尔折射率: 72.1717 cm^3
• 极化性: 25.67924 Å^3
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.15
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 5