6-[(diethylamino)methyl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 758587
• 分子式: C14H18F3N5O
• 平均质量: 329.3208296
• 单一同位素质量: 329.14634488
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC(F)(F)F
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC(F)(F)F)CC
• InChI: InChI=1S/C14H18F3N5O/c1-3-21(4-2)7-10-5-18-12-11(6-20-22(12)8-10)13(23)19-9-14(15,16)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,19,23)
• InChIKey: HRBXJPGVEDNFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.667676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4873431
• LogD (pH = 7.4): 0.27306086
• Log P: 1.3373979
• 摩尔折射率: 91.2387 cm^3
• 极化性: 29.027935 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6