N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 626068
• 分子式: C14H16FN9O
• 平均质量: 345.3349432
• 单一同位素质量: 345.1461844
• SMILES: c1(c2nc(c(cn2)F)NC)cn(nc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CNc1nc(ncc1F)c1cnn(c1)CC(=O)Nc1cnn(n1)CC
• InChI: InChI=1S/C14H16FN9O/c1-3-24-19-6-11(22-24)20-12(25)8-23-7-9(4-18-23)13-17-5-10(15)14(16-2)21-13/h4-7H,3,8H2,1-2H3,(H,16,17,21)(H,20,22,25)
• InChIKey: ZHRMKBMGLHXTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-ethyl-1,2,3-triazol-4-yl)-2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl}acetamide
• 别名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.826774
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.88512975
• LogD (pH = 7.4): 0.8870253
• Log P: 0.8872084
• 摩尔折射率: 125.0165 cm^3
• 极化性: 32.4236 Å^3
• 极化表面积: 115.44 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: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.41
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 6