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

• ChemBase编号: 498604
• 分子式: C17H16N8O2
• 平均质量: 364.36134
• 单一同位素质量: 364.13962179
• SMILES: c1(nnn(c1)C)NC(=O)Cn1ncc(c1)c1cc(c2nc(on2)C)ccc1
• Canonical SMILES: O=C(Nc1nnn(c1)C)Cn1ncc(c1)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C17H16N8O2/c1-11-19-17(22-27-11)13-5-3-4-12(6-13)14-7-18-25(8-14)10-16(26)20-15-9-24(2)23-21-15/h3-9H,10H2,1-2H3,(H,20,26)
• InChIKey: TVJFHFLRYQRFPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.844675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8366913
• LogD (pH = 7.4): 1.8365884
• Log P: 1.8367395
• 摩尔折射率: 132.5013 cm^3
• 极化性: 37.424435 Å^3
• 极化表面积: 116.55 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: 7
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.34
• 极化表面积: 116.55 Å^2
• 可自由旋转的化学键: 5