2,2,2-trifluoroethyl N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}carbamate

• ChemBase编号: 267215
• 分子式: C10H10F3N5O2
• 平均质量: 289.2139096
• 单一同位素质量: 289.07865925
• SMILES: c12nc(nn1c(cc(n2)C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1nn2c(n1)nc(cc2C)C)OCC(F)(F)F
• InChI: InChI=1S/C10H10F3N5O2/c1-5-3-6(2)18-8(14-5)15-7(17-18)16-9(19)20-4-10(11,12)13/h3H,4H2,1-2H3,(H,16,17,19)
• InChIKey: GKIBCPSFHGCSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}carbamate
• 别名: 2,2,2-trifluoroethyl N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}carbamate

登记号

• MDL号: MFCD16547543
• PubChem SID: 164323125
• PubChem CID: 47002961

理论计算性质

• Acid pKa: 13.2867775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0343678
• LogD (pH = 7.4): 2.0343673
• Log P: 2.0343678
• 摩尔折射率: 75.2288 cm^3
• 极化性: 22.190466 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.458

产品相关信息

• 纯度: 95%