2-(3-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenoxy)acetamide

• ChemBase编号: 693434
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(nnc(c1)c1cc(OCC(=O)N)ccc1)C(c1cn(nc1)C)C
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nnn(c1)C(c1cnn(c1)C)C
• InChI: InChI=1S/C16H18N6O2/c1-11(13-7-18-21(2)8-13)22-9-15(19-20-22)12-4-3-5-14(6-12)24-10-16(17)23/h3-9,11H,10H2,1-2H3,(H2,17,23)
• InChIKey: PPFAPPCECZSBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{1-[1-(1-methylpyrazol-4-yl)ethyl]-1,2,3-triazol-4-yl}phenoxy)acetamide
• 别名: 2-(3-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.243338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1355064
• LogD (pH = 7.4): 1.1355823
• Log P: 1.1355834
• 摩尔折射率: 110.3874 cm^3
• 极化性: 34.548817 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.75
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 6