2-[4-(5-ethyl-2-methylpyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 318663
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(c2nc(ncc2CC)C)cn(nc1)CC(=O)Nc1n(ncc1)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1c1cnn(c1)CC(=O)Nc1ccnn1c1ccccc1)C
• InChI: InChI=1S/C21H21N7O/c1-3-16-11-22-15(2)25-21(16)17-12-24-27(13-17)14-20(29)26-19-9-10-23-28(19)18-7-5-4-6-8-18/h4-13H,3,14H2,1-2H3,(H,26,29)
• InChIKey: LNGOKELSWBURGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 43.230892 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.759712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8448787
• LogD (pH = 7.4): 2.8451726
• Log P: 2.8451781
• 摩尔折射率: 122.6334 cm^3

Provided by Chembridge

• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.38