7-(propan-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 700523
• 分子式: C16H15F3N6O
• 平均质量: 364.3251096
• 单一同位素质量: 364.12594379
• SMILES: c12n(c(cc(n1)C(=O)NC(C(F)(F)F)c1cnccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H15F3N6O/c1-9(2)12-6-11(23-15-21-8-22-25(12)15)14(26)24-13(16(17,18)19)10-4-3-5-20-7-10/h3-9,13H,1-2H3,(H,24,26)
• InChIKey: SBMRHUNYRKSFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.806726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2203872
• LogD (pH = 7.4): 2.2806008
• Log P: 2.2814398
• 摩尔折射率: 98.9293 cm^3
• 极化性: 31.607456 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.9
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5