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

• ChemBase编号: 713852
• 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)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)N1CCCC(C1)c1ccn[nH]1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6O/c1-10-7-14(17(18,19)20)26-15(23-10)12(8-22-26)16(27)25-6-2-3-11(9-25)13-4-5-21-24-13/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,21,24)
• InChIKey: GBAJJPVSUIJSGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3389995
• LogD (pH = 7.4): 1.3391597
• Log P: 1.3391621
• 摩尔折射率: 103.4168 cm^3
• 极化性: 33.129898 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: -0.54
• LOG S: -2.81
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2