N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 487910
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(ncnn1CC)C(NC(=O)Cc1onc(c1)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C12H17N5O2/c1-4-17-12(13-7-14-17)9(3)15-11(18)6-10-5-8(2)16-19-10/h5,7,9H,4,6H2,1-3H3,(H,15,18)
• InChIKey: AKLWQGFNMMGKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.120667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0918476
• LogD (pH = 7.4): -0.09181144
• Log P: -0.091803566
• 摩尔折射率: 81.2551 cm^3
• 极化性: 25.849815 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -1.71
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5