methyl 5-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 656674
• 分子式: C15H15F3N4O2
• 平均质量: 340.3004096
• 单一同位素质量: 340.1147104
• SMILES: c1(nn2c(c1)CN(c1nc(cc(C(F)(F)F)c1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2/c1-9-5-10(15(16,17)18)6-13(19-9)21-3-4-22-11(8-21)7-12(20-22)14(23)24-2/h5-7H,3-4,8H2,1-2H3
• InChIKey: HJLHEAJGBCWMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3165805
• LogD (pH = 7.4): 2.4597077
• Log P: 2.55743
• 摩尔折射率: 92.2862 cm^3
• 极化性: 29.1617 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 3.17
• LOG S: -4.39
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3