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

• ChemBase编号: 777822
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1ncc(c1)c1ncccc1F
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)Cn1ncc(c1)c1ncccc1F
• InChI: InChI=1S/C20H17FN6O/c1-26-18(10-17(25-26)14-6-3-2-4-7-14)24-19(28)13-27-12-15(11-23-27)20-16(21)8-5-9-22-20/h2-12H,13H2,1H3,(H,24,28)
• InChIKey: QRNAWJHFYQSUQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.994895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8215258
• LogD (pH = 7.4): 2.8217194
• Log P: 2.821723
• 摩尔折射率: 125.0679 cm^3
• 极化性: 40.840256 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.38
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5