2,2,2-trifluoroethyl N-(5-phenyl-1,2,4-triazin-3-yl)carbamate

• ChemBase编号: 267212
• 分子式: C12H9F3N4O2
• 平均质量: 298.2206696
• 单一同位素质量: 298.06776021
• SMILES: c1(NC(=O)OCC(F)(F)F)nc(cnn1)c1ccccc1
• Canonical SMILES: O=C(Nc1nncc(n1)c1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C12H9F3N4O2/c13-12(14,15)7-21-11(20)18-10-17-9(6-16-19-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,17,18,19,20)
• InChIKey: NHPXLWBHMNIUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(5-phenyl-1,2,4-triazin-3-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(5-phenyl-1,2,4-triazin-3-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(5-phenyl-1,2,4-triazin-3-yl)carbamate

登记号

• MDL号: MFCD16547541
• PubChem SID: 164323122
• PubChem CID: 47002958

理论计算性质

• Acid pKa: 13.269775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.593925
• LogD (pH = 7.4): 2.5939243
• Log P: 2.593925
• 摩尔折射率: 69.2325 cm^3
• 极化性: 25.405207 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.364

产品相关信息

• 纯度: 95%