2,2,2-trifluoroethyl N-(3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}phenyl)carbamate

• ChemBase编号: 264739
• 分子式: C14H13F3N4O2
• 平均质量: 326.2738296
• 单一同位素质量: 326.09906034
• SMILES: c1(n2c(nn1)CCC2)c1cc(NC(=O)OCC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc2n1CCC2)OCC(F)(F)F
• InChI: InChI=1S/C14H13F3N4O2/c15-14(16,17)8-23-13(22)18-10-4-1-3-9(7-10)12-20-19-11-5-2-6-21(11)12/h1,3-4,7H,2,5-6,8H2,(H,18,22)
• InChIKey: OEHDTJUFJSZOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}phenyl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}phenyl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}phenyl)carbamate

登记号

• MDL号: MFCD14705626
• PubChem SID: 164320649
• PubChem CID: 47002274

理论计算性质

• Acid pKa: 12.894128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3041708
• LogD (pH = 7.4): 2.304925
• Log P: 2.304936
• 摩尔折射率: 88.5 cm^3
• 极化性: 27.99562 Å^3
• 极化表面积: 69.04 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): 1.766

产品相关信息

• 纯度: 95%