2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 584361
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: n1(nc(cc1C)C)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C11H16N6O/c1-4-17-12-6-10(15-17)13-11(18)7-16-9(3)5-8(2)14-16/h5-6H,4,7H2,1-3H3,(H,13,15,18)
• InChIKey: BCJSSXLAICZHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.826646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34522927
• LogD (pH = 7.4): 0.34756175
• Log P: 0.34774798
• 摩尔折射率: 91.9586 cm^3
• 极化性: 24.719917 Å^3
• 极化表面积: 77.63 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: 0.51
• LOG S: -2.4
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4