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

• ChemBase编号: 715128
• 分子式: C11H16N6OS2
• 平均质量: 312.41434
• 单一同位素质量: 312.08270116
• SMILES: s1c(nnc1C)SCC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C11H16N6OS2/c1-3-17-7-13-15-9(17)4-5-12-10(18)6-19-11-16-14-8(2)20-11/h7H,3-6H2,1-2H3,(H,12,18)
• InChIKey: JYDJBNTYHWQUDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.424318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69674283
• LogD (pH = 7.4): -0.6965808
• Log P: -0.69657874
• 摩尔折射率: 82.4685 cm^3
• 极化性: 29.909746 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.41
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7