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

• ChemBase编号: 733162
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: n1c(onc1C)c1cnc(c2cn(nc2)CC(=O)Nc2n(ncc2)CC)cc1
• Canonical SMILES: CCn1nccc1NC(=O)Cn1ncc(c1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H18N8O2/c1-3-26-16(6-7-20-26)23-17(27)11-25-10-14(9-21-25)15-5-4-13(8-19-15)18-22-12(2)24-28-18/h4-10H,3,11H2,1-2H3,(H,23,27)
• InChIKey: WDZCZXLPKXNKFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.055644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1915066
• LogD (pH = 7.4): 1.1918247
• Log P: 1.1918297
• 摩尔折射率: 135.178 cm^3
• 极化性: 39.25335 Å^3
• 极化表面积: 116.55 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: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.69
• 极化表面积: 116.55 Å^2
• 可自由旋转的化学键: 6