5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 519262
• 分子式: C15H13F3N6O
• 平均质量: 350.2985296
• 单一同位素质量: 350.11029373
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc2n(n1)c(cc(n2)C)C(F)(F)F
• InChI: InChI=1S/C15H13F3N6O/c1-8-3-12(15(16,17)18)24-13(22-8)4-11(23-24)14(25)21-7-10-6-19-9(2)5-20-10/h3-6H,7H2,1-2H3,(H,21,25)
• InChIKey: GMPYKXGFIGBHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.709659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5443137
• LogD (pH = 7.4): 0.54432905
• Log P: 0.5443294
• 摩尔折射率: 92.1875 cm^3
• 极化性: 29.70566 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.09
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4