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

• ChemBase编号: 823035
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(cc1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ccc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C20H17FN6O/c1-14-12-19(27(24-14)18-4-2-3-10-22-18)23-20(28)13-26-11-9-17(25-26)15-5-7-16(21)8-6-15/h2-12H,13H2,1H3,(H,23,28)
• InChIKey: BPZMLPGVGURNBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.629836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1721153
• LogD (pH = 7.4): 3.172427
• Log P: 3.1724334
• 摩尔折射率: 114.667 cm^3
• 极化性: 39.482555 Å^3
• 极化表面积: 77.63 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: 3.46
• LOG S: -4.9
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5