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

• ChemBase编号: 626049
• 分子式: C17H16N8OS
• 平均质量: 380.42694
• 单一同位素质量: 380.11677817
• SMILES: c1(nnc(s1)C)c1c(c2cn(nc2)CC(=O)Nc2nn(nc2)C)cccc1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ccccc1c1nnc(s1)C
• InChI: InChI=1S/C17H16N8OS/c1-11-21-22-17(27-11)14-6-4-3-5-13(14)12-7-19-25(9-12)10-16(26)20-15-8-18-24(2)23-15/h3-9H,10H2,1-2H3,(H,20,23,26)
• InChIKey: ICHHOPCJGAJRCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.827722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2300627
• LogD (pH = 7.4): 1.2299602
• Log P: 1.2301149
• 摩尔折射率: 137.4785 cm^3
• 极化性: 39.212543 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.34
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5