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

• ChemBase编号: 381589
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1nc(on1)c1occc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C16H20N6O3/c1-4-22-11(3)15(10(2)20-22)19-14(23)9-17-8-13-18-16(25-21-13)12-6-5-7-24-12/h5-7,17H,4,8-9H2,1-3H3,(H,19,23)
• InChIKey: MFVFJADHLJUDPA-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-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-({[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 11.431438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45084447
• LogD (pH = 7.4): 0.947053
• Log P: 0.9590829
• 摩尔折射率: 114.6804 cm^3
• 极化性: 34.446503 Å^3
• 极化表面积: 111.01 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: -0.4
• LOG S: -2.68
• 极化表面积: 111.01 Å^2
• 可自由旋转的化学键: 7