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

• ChemBase编号: 447782
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)CC(=O)Nc1c(C)nn(c1C)CC
• InChI: InChI=1S/C15H24N6O2/c1-6-20(8-13-16-12(5)23-19-13)9-14(22)17-15-10(3)18-21(7-2)11(15)4/h6-9H2,1-5H3,(H,17,22)
• InChIKey: FRPDDVZZMQHVSY-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-{ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.4261465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.782352
• LogD (pH = 7.4): 0.81738204
• Log P: 0.81788707
• 摩尔折射率: 101.6719 cm^3
• 极化性: 32.716225 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.39
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7