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

• ChemBase编号: 606088
• 分子式: C15H18N8O3
• 平均质量: 358.35522
• 单一同位素质量: 358.15018648
• SMILES: c1(nnn(c1)CC)NC(=O)Cn1ncc(c2c(nc(nc2)OC)OC)c1
• Canonical SMILES: COc1nc(OC)ncc1c1cnn(c1)CC(=O)Nc1nnn(c1)CC
• InChI: InChI=1S/C15H18N8O3/c1-4-22-8-12(20-21-22)18-13(24)9-23-7-10(5-17-23)11-6-16-15(26-3)19-14(11)25-2/h5-8H,4,9H2,1-3H3,(H,18,24)
• InChIKey: ASZSMYMUUOAESV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.843523
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.9931026
• LogD (pH = 7.4): 0.9931063
• Log P: 0.9932568
• 摩尔折射率: 116.6322 cm^3
• 极化性: 35.44197 Å^3
• 极化表面积: 121.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.18
• 极化表面积: 121.87 Å^2
• 可自由旋转的化学键: 7