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

• ChemBase编号: 655870
• 分子式: C18H16N8O
• 平均质量: 360.37264
• 单一同位素质量: 360.14470717
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1ncc(c1)c1ncccn1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1ncc(c1)c1ncccn1
• InChI: InChI=1S/C18H16N8O/c1-25-16(9-15(24-25)14-5-2-3-6-19-14)23-17(27)12-26-11-13(10-22-26)18-20-7-4-8-21-18/h2-11H,12H2,1H3,(H,23,27)
• InChIKey: WZLCKYCEYILHCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.270186
• LogD (pH = 7.4): 1.27024
• Log P: 1.2702417
• 摩尔折射率: 131.7907 cm^3
• 极化性: 38.736866 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: 0.59
• LOG S: -2.33
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5