2-[3,5-dimethyl-4-(pyrimidin-5-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 335110
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(c(c1C)c1cncnc1)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1nc(c(c1C)c1cncnc1)C
• InChI: InChI=1S/C20H20N8O/c1-13-8-18(28(25-13)17-6-4-5-7-23-17)24-19(29)11-27-15(3)20(14(2)26-27)16-9-21-12-22-10-16/h4-10,12H,11H2,1-3H3,(H,24,29)
• InChIKey: QTBDTNRGIBUJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(pyrimidin-5-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[3,5-dimethyl-4-(pyrimidin-5-yl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-4-pyrimidin-5-yl-1H-pyrazol-1-yl)-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.67
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0499254
• LogD (pH = 7.4): 1.0512825
• Log P: 1.0513023
• 摩尔折射率: 121.2281 cm^3
• 极化性: 41.575157 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.629612
• 质子受体: 6