4-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine

• ChemBase编号: 731219
• 分子式: C17H17F3N6O
• 平均质量: 378.3516896
• 单一同位素质量: 378.14159385
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)N1CCC(CC1)c1ncc[nH]1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6O/c1-10-8-13(17(18,19)20)26-15(24-10)12(9-23-26)16(27)25-6-2-11(3-7-25)14-21-4-5-22-14/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,21,22)
• InChIKey: PQYIFTSWQKGDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine
• 别名: 3-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38622284
• LogD (pH = 7.4): 1.1092348
• Log P: 1.1544816
• 摩尔折射率: 102.2798 cm^3
• 极化性: 33.136185 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: -1.3
• LOG S: -2.16
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3