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

• ChemBase编号: 765137
• 分子式: C19H16FN7O
• 平均质量: 377.3750432
• 单一同位素质量: 377.14003639
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1ncc(c1)c1ncc(cc1)F
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1ncc(c1)c1ccc(cn1)F
• InChI: InChI=1S/C19H16FN7O/c1-26-18(8-17(25-26)16-4-2-3-7-21-16)24-19(28)12-27-11-13(9-23-27)15-6-5-14(20)10-22-15/h2-11H,12H2,1H3,(H,24,28)
• InChIKey: PZBWVPUPXONSAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9898293
• LogD (pH = 7.4): 1.9898989
• Log P: 1.989901
• 摩尔折射率: 122.539 cm^3
• 极化性: 39.947388 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.45
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5