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

• ChemBase编号: 642830
• 分子式: C13H12FN7O
• 平均质量: 301.2790832
• 单一同位素质量: 301.10873626
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1ncc(cc1)F
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ccc(cn1)F
• InChI: InChI=1S/C13H12FN7O/c1-20-16-6-12(19-20)18-13(22)8-21-7-9(4-17-21)11-3-2-10(14)5-15-11/h2-7H,8H2,1H3,(H,18,19,22)
• InChIKey: RADUCHJQHJDLCT-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-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(5-fluoropyridin-2-yl)pyrazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(5-fluoropyridin-2-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.827722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6180663
• LogD (pH = 7.4): 0.6179591
• Log P: 0.61811376
• 摩尔折射率: 100.2925 cm^3
• 极化性: 29.079361 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.78
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4