N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 838981
• 分子式: C17H13F3N6O2
• 平均质量: 390.3193296
• 单一同位素质量: 390.10520835
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)N(Cc1ccc2c(c1)non2)C)C(F)(F)F
• InChI: InChI=1S/C17H13F3N6O2/c1-9-5-14(17(18,19)20)26-15(22-9)11(7-21-26)16(27)25(2)8-10-3-4-12-13(6-10)24-28-23-12/h3-7H,8H2,1-2H3
• InChIKey: DXFIBILAEXCNNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9546775
• LogD (pH = 7.4): 1.9546806
• Log P: 1.9546807
• 摩尔折射率: 103.7775 cm^3
• 极化性: 34.13888 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.05
• LOG S: -4.51
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4