2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 328132
• 分子式: C11H16N6O2S
• 平均质量: 296.34874
• 单一同位素质量: 296.10554478
• SMILES: s1c(nnc1C(CCC)C)NC(=O)Cc1[nH]c(=O)[nH]n1
• Canonical SMILES: CC(c1nnc(s1)NC(=O)Cc1n[nH]c(=O)[nH]1)CCC
• InChI: InChI=1S/C11H16N6O2S/c1-3-4-6(2)9-15-17-11(20-9)13-8(18)5-7-12-10(19)16-14-7/h6H,3-5H2,1-2H3,(H,13,17,18)(H2,12,14,16,19)
• InChIKey: ODAMUIKUQLLGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.46174
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4812527
• LogD (pH = 7.4): 1.4483417
• Log P: 1.4816922
• 摩尔折射率: 75.4356 cm^3
• 极化性: 27.473568 Å^3
• 极化表面积: 108.37 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: 5
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.01
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 6