3-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine

• ChemBase编号: 775849
• 分子式: C17H17F3N6O
• 平均质量: 378.3516896
• 单一同位素质量: 378.14159385
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1CC(c2ncc[nH]2)CCC1)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H17F3N6O/c1-10-7-13(17(18,19)20)26-14(23-10)8-12(24-26)16(27)25-6-2-3-11(9-25)15-21-4-5-22-15/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,21,22)
• InChIKey: WIBMGMBMTMJAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine
• IUPAC传统名: 3-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine
• 别名: 2-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9402198
• LogD (pH = 7.4): 1.6535133
• Log P: 1.6962395
• 摩尔折射率: 101.7538 cm^3
• 极化性: 33.136074 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.85
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3