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

• ChemBase编号: 317876
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1nc(no1)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H21N7O2/c1-4-24-12(3)16(11(2)22-24)20-14(25)9-19-10-15-21-17(23-26-15)13-6-5-7-18-8-13/h5-8,19H,4,9-10H2,1-3H3,(H,20,25)
• InChIKey: WRIFNXPSDXAAPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4314375
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.065631025
• LogD (pH = 7.4): 0.653676
• Log P: 0.6697197
• 摩尔折射率: 120.2584 cm^3
• 极化性: 36.631115 Å^3
• 极化表面积: 110.76 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: 7
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.08
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7