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

• ChemBase编号: 584967
• 分子式: C20H16F2N6O
• 平均质量: 394.3774464
• 单一同位素质量: 394.1353656
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H16F2N6O/c1-13-8-19(28(26-13)18-4-2-3-7-23-18)25-20(29)12-27-11-15(10-24-27)14-5-6-16(21)17(22)9-14/h2-11H,12H2,1H3,(H,25,29)
• InChIKey: IZVFPUUXGVCKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(3,4-difluorophenyl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(3,4-difluorophenyl)-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): 2.9290252
• LogD (pH = 7.4): 2.9292793
• Log P: 2.929285
• 摩尔折射率: 115.2554 cm^3
• 极化性: 39.18037 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: 3.33
• LOG S: -4.92
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5