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

• ChemBase编号: 366028
• 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)Cn1ncc(c1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H17FN6O/c1-14-10-19(27(25-14)18-4-2-3-9-22-18)24-20(28)13-26-12-16(11-23-26)15-5-7-17(21)8-6-15/h2-12H,13H2,1H3,(H,24,28)
• InChIKey: SPKRTRONPCCZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(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): 2.7863228
• LogD (pH = 7.4): 2.7865775
• Log P: 2.7865832
• 摩尔折射率: 115.039 cm^3
• 极化性: 39.483753 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: 3.25
• LOG S: -4.72
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5