N-ethyl-5-methyl-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 779823
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnn2c1nc(C)cc2C(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C16H19F3N4O2/c1-3-22(9-11-5-4-6-25-11)15(24)12-8-20-23-13(16(17,18)19)7-10(2)21-14(12)23/h7-8,11H,3-6,9H2,1-2H3
• InChIKey: IESJCLXPAXSKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-ethyl-5-methyl-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-ethyl-5-methyl-N-(tetrahydrofuran-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6555786
• LogD (pH = 7.4): 1.6555817
• Log P: 1.6555818
• 摩尔折射率: 96.0914 cm^3
• 极化性: 31.119623 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.54
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4