2-{4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 557575
• 分子式: C16H16N10O
• 平均质量: 364.36464
• 单一同位素质量: 364.15085518
• SMILES: n1(ncc(c1)C)c1cc(c2cn(nc2)CC(=O)Nc2nn(nc2)C)ncn1
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C16H16N10O/c1-11-4-21-26(7-11)15-3-13(17-10-18-15)12-5-20-25(8-12)9-16(27)22-14-6-19-24(2)23-14/h3-8,10H,9H2,1-2H3,(H,22,23,27)
• InChIKey: NZRNBNVWUOVXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: N-(2-methyl-1,2,3-triazol-4-yl)-2-{4-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrazol-1-yl}acetamide
• 别名: 2-{4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.827722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9614659
• LogD (pH = 7.4): 0.9630945
• Log P: 0.9632713
• 摩尔折射率: 122.6137 cm^3
• 极化性: 36.677315 Å^3
• 极化表面积: 121.23 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: 7
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.31
• 极化表面积: 121.23 Å^2
• 可自由旋转的化学键: 5