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

• ChemBase编号: 603075
• 分子式: C18H16N8O
• 平均质量: 360.37264
• 单一同位素质量: 360.14470717
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1cncnc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1cncnc1
• InChI: InChI=1S/C18H16N8O/c1-13-6-17(26(24-13)16-4-2-3-5-21-16)23-18(27)11-25-10-15(9-22-25)14-7-19-12-20-8-14/h2-10,12H,11H2,1H3,(H,23,27)
• InChIKey: HNNOPQGMWZYQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[4-(pyrimidin-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[4-(pyrimidin-5-yl)pyrazol-1-yl]acetamide
• 别名: N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)-2-(4-pyrimidin-5-yl-1H-pyrazol-1-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): 0.7201013
• LogD (pH = 7.4): 0.72036505
• Log P: 0.7203709
• 摩尔折射率: 111.4869 cm^3
• 极化性: 38.053516 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: 0.81
• LOG S: -2.52
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5