1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 698065
• 分子式: C20H17F3N4O2
• 平均质量: 402.3697896
• 单一同位素质量: 402.13036046
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1cc2n(n1)cccn2
• InChI: InChI=1S/C20H17F3N4O2/c21-20(22,23)15-6-1-4-13(10-15)18(28)14-5-2-8-26(12-14)19(29)16-11-17-24-7-3-9-27(17)25-16/h1,3-4,6-7,9-11,14H,2,5,8,12H2
• InChIKey: UBYNPARFNLDTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.253738
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1979206
• LogD (pH = 7.4): 3.197921
• Log P: 3.197921
• 摩尔折射率: 110.2921 cm^3
• 极化性: 36.35408 Å^3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3