2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 721502
• 分子式: C19H17FN8O
• 平均质量: 392.3896832
• 单一同位素质量: 392.15093542
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1ncc(c2nc(c(cn2)F)NC)c1
• Canonical SMILES: CNc1nc(ncc1F)c1cnn(c1)CC(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H17FN8O/c1-21-19-15(20)10-22-18(26-19)13-9-24-27(11-13)12-17(29)25-16-7-8-23-28(16)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,25,29)(H,21,22,26)
• InChIKey: VRNOYQTWISVBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}-N-(1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrazol-1-yl}-N-(2-phenylpyrazol-3-yl)acetamide
• 别名: 2-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1H-pyrazol-1-yl}-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.7597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0522718
• LogD (pH = 7.4): 2.0543346
• Log P: 2.0543628
• 摩尔折射率: 129.7374 cm^3
• 极化性: 39.8451 Å^3
• 极化表面积: 102.55 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: 2
• Log P: 2.52
• LOG S: -4.21
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6