7-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 840160
• 分子式: C15H12F3N5O
• 平均质量: 335.2838896
• 单一同位素质量: 335.09939469
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C15H12F3N5O/c1-9-11(8-20-12-4-6-21-23(9)12)14(24)22-13(15(16,17)18)10-3-2-5-19-7-10/h2-8,13H,1H3,(H,22,24)
• InChIKey: CORJQMUVGNHLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.604776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3874236
• LogD (pH = 7.4): 1.4476748
• Log P: 1.4485143
• 摩尔折射率: 90.4744 cm^3
• 极化性: 28.773626 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.79
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4