2-(trifluoromethyl)-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}morpholine

• ChemBase编号: 842548
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c12c(C(=O)N3CC(C(F)(F)F)OCC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-8-6-9(2)22-13(19-8)12(10(3)20-22)14(23)21-4-5-24-11(7-21)15(16,17)18/h6,11H,4-5,7H2,1-3H3
• InChIKey: ZNHRNJKTWRFWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}morpholine
• IUPAC传统名: 2-(trifluoromethyl)-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}morpholine
• 别名: 2,5,7-trimethyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2095774
• LogD (pH = 7.4): 1.2096289
• Log P: 1.2096295
• 摩尔折射率: 91.1729 cm^3
• 极化性: 29.184118 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.76
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2