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

• ChemBase编号: 856968
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: c1(c2nn(cc2C)CC(=O)Nc2nnn(c2)CC)cn(nc1)C
• Canonical SMILES: CCn1nnc(c1)NC(=O)Cn1cc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C14H18N8O/c1-4-21-8-12(17-19-21)16-13(23)9-22-6-10(2)14(18-22)11-5-15-20(3)7-11/h5-8H,4,9H2,1-3H3,(H,16,23)
• InChIKey: WDNDSEZEPSVQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-[4-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-1,2,3-triazol-4-yl)-2-[4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-1-yl]acetamide
• 别名: 2-(1',4-dimethyl-1H,1'H-3,4'-bipyrazol-1-yl)-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.843521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2859303
• LogD (pH = 7.4): 1.2858485
• Log P: 1.2859979
• 摩尔折射率: 120.3546 cm^3
• 极化性: 32.463223 Å^3
• 极化表面积: 95.45 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: -0.21
• LOG S: -2.62
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 5