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

• ChemBase编号: 752947
• 分子式: C20H17F3N4O2
• 平均质量: 402.3697896
• 单一同位素质量: 402.13036046
• SMILES: c1(c2n(nc1)cccn2)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)c1cnn2c1nccc2
• InChI: InChI=1S/C20H17F3N4O2/c21-20(22,23)15-6-1-4-13(10-15)17(28)14-5-2-8-26(12-14)19(29)16-11-25-27-9-3-7-24-18(16)27/h1,3-4,6-7,9-11,14H,2,5,8,12H2
• InChIKey: PDKDQCZZOJZKMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.254417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8120673
• LogD (pH = 7.4): 2.8120706
• Log P: 2.8120706
• 摩尔折射率: 110.6641 cm^3
• 极化性: 36.3541 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: -5.18
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3