5-ethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 579452
• 分子式: C15H13F3N4
• 平均质量: 306.2857296
• 单一同位素质量: 306.1092311
• SMILES: n12c(nc(cc1NCc1cc(c(c(c1)F)F)F)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2cc(F)c(c(c2)F)F)n2c(n1)ccn2
• InChI: InChI=1S/C15H13F3N4/c1-2-10-7-14(22-13(21-10)3-4-20-22)19-8-9-5-11(16)15(18)12(17)6-9/h3-7,19H,2,8H2,1H3
• InChIKey: ADJKTVWMPFGBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-(3,4,5-trifluorobenzyl)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): 3.199479
• LogD (pH = 7.4): 3.199526
• Log P: 3.1995268
• 摩尔折射率: 87.7009 cm^3
• 极化性: 27.702461 Å^3
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.17
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 4