N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 761259
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1nnc(o1)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1nnc(o1)C)c1ccccc1
• InChI: InChI=1S/C16H17N5O2/c1-4-13-10(2)14(17-15(22)16-19-18-11(3)23-16)21(20-13)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,17,22)
• InChIKey: RBRDHOXAPSVFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.942252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0674393
• LogD (pH = 7.4): 2.0664325
• Log P: 2.067617
• 摩尔折射率: 88.3096 cm^3
• 极化性: 32.287117 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.18
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4