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

• ChemBase编号: 375370
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1ncc(c1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1cnn(c1)CC(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C21H20N6O2/c1-26-19(11-18(25-26)15-7-4-3-5-8-15)24-20(28)14-27-13-16(12-23-27)17-9-6-10-22-21(17)29-2/h3-13H,14H2,1-2H3,(H,24,28)
• InChIKey: QHKFBAKMGITYHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.994896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7293704
• LogD (pH = 7.4): 2.7299485
• Log P: 2.729957
• 摩尔折射率: 132.0002 cm^3
• 极化性: 43.719093 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.32
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6