2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 850588
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: c1(n(ncc1)C)NC(=O)Cn1ncc(c1)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1cnn(c1)CC(=O)Nc1ccnn1C)F
• InChI: InChI=1S/C16H16FN5O2/c1-21-15(5-6-18-21)20-16(23)10-22-9-11(8-19-22)13-7-12(17)3-4-14(13)24-2/h3-9H,10H2,1-2H3,(H,20,23)
• InChIKey: IGECQSKMDKQEBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.462674
• LogD (pH = 7.4): 1.4627957
• Log P: 1.4627982
• 摩尔折射率: 109.2958 cm^3
• 极化性: 33.334686 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.71
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5