5-ethyl-2,3-dimethyl-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 545209
• 分子式: C13H17F3N4
• 平均质量: 286.2960896
• 单一同位素质量: 286.14053122
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCC(F)(F)F)CC
• Canonical SMILES: CCc1cc(NCCC(F)(F)F)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C13H17F3N4/c1-4-10-7-11(17-6-5-13(14,15)16)20-12(18-10)8(2)9(3)19-20/h7,17H,4-6H2,1-3H3
• InChIKey: KLBZNQPOELTAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8337479
• LogD (pH = 7.4): 2.8340662
• Log P: 2.8340702
• 摩尔折射率: 81.9737 cm^3
• 极化性: 25.49643 Å^3
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.16
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 5