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

• ChemBase编号: 509376
• 分子式: C11H16N6OS3
• 平均质量: 344.47934
• 单一同位素质量: 344.05477216
• SMILES: n1c([nH]nc1C)SCC(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H16N6OS3/c1-7-13-10(16-14-7)20-6-9(18)12-4-3-5-19-11-17-15-8(2)21-11/h3-6H2,1-2H3,(H,12,18)(H,13,14,16)
• InChIKey: FFXBQOGBKFXVNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9534269
• LogD (pH = 7.4): 0.90507334
• Log P: 0.9540972
• 摩尔折射率: 89.7349 cm^3
• 极化性: 32.975163 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.46
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8