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

• ChemBase编号: 613658
• 分子式: C9H11N5OS3
• 平均质量: 301.41154
• 单一同位素质量: 301.012573
• SMILES: s1c(nnc1C)SCC(=O)NCc1c(nns1)C
• Canonical SMILES: O=C(NCc1snnc1C)CSc1nnc(s1)C
• InChI: InChI=1S/C9H11N5OS3/c1-5-7(18-14-11-5)3-10-8(15)4-16-9-13-12-6(2)17-9/h3-4H2,1-2H3,(H,10,15)
• InChIKey: XKSDUSMSKFMOTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.629034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34422377
• LogD (pH = 7.4): 0.34422466
• Log P: 0.34422696
• 摩尔折射率: 74.2994 cm^3
• 极化性: 27.295847 Å^3
• 极化表面积: 80.66 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: 1
• Log P: -0.85
• LOG S: -1.98
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5