N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-ethyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 836394
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(onc(c1)CC)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: CCc1noc(c1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C12H16N4O2/c1-4-9-6-11(18-15-9)12(17)13-7-10-5-8(2)14-16(10)3/h5-6H,4,7H2,1-3H3,(H,13,17)
• InChIKey: CUZQAGFZLMBYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-ethyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-ethyl-1,2-oxazole-5-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-ethylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.46199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36687008
• LogD (pH = 7.4): 0.36767513
• Log P: 0.36771917
• 摩尔折射率: 78.556 cm^3
• 极化性: 24.586525 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.33
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4