2-azido-N-[4-(2-fluorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 161024
• 分子式: C14H13FN6O2
• 平均质量: 316.2904232
• 单一同位素质量: 316.10840191
• SMILES: c1(nn(c(c1C(=O)c1ccccc1F)NC(=O)CN=[N+]=[N-])C)C
• Canonical SMILES: [N-]=[N+]=NCC(=O)Nc1n(C)nc(c1C(=O)c1ccccc1F)C
• InChI: InChI=1S/C14H13FN6O2/c1-8-12(13(23)9-5-3-4-6-10(9)15)14(21(2)19-8)18-11(22)7-17-20-16/h3-6H,7H2,1-2H3,(H,18,22)
• InChIKey: RHLYCYTTWFKQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azido-N-[4-(2-fluorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-azido-N-[4-(2-fluorobenzoyl)-2,5-dimethylpyrazol-3-yl]acetamide
• 别名: 2-Azido-N-[4-(2-fluorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]-acetamide

登记号

• PubChem SID: 162255159
• PubChem CID: 71313588

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 2.0004542
• LogD (pH = 7.4): 2.0005746
• Log P: 2.1146288
• 摩尔折射率: 92.4558 cm^3
• 极化性: 29.270384 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.179896
• 质子受体: 5

分子性质

理化性质

• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - A849020

Used in the preparation of a Zolazepam (Z613500) metabolite.