2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 577657
• 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)Cn1ncc(c2nc(cnc2C)C)c1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H20N8O/c1-13-8-18(28(26-13)17-6-4-5-7-21-17)25-19(29)12-27-11-16(10-23-27)20-15(3)22-9-14(2)24-20/h4-11H,12H2,1-3H3,(H,25,29)
• InChIKey: KUJRLLXRLBXSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(3,6-dimethylpyrazin-2-yl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(3,6-dimethylpyrazin-2-yl)-1H-pyrazol-1-yl]-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.629836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8568718
• LogD (pH = 7.4): 0.8571214
• Log P: 0.857127
• 摩尔折射率: 119.3198 cm^3
• 极化性: 41.579952 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.5
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5