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

• ChemBase编号: 445040
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C20H20N4O2S/c1-27-17-8-3-2-7-15(17)18(25)14-6-4-10-23(13-14)20(26)16-12-22-24-11-5-9-21-19(16)24/h2-3,5,7-9,11-12,14H,4,6,10,13H2,1H3
• InChIKey: HQSQGGOGUHSAKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.085533
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5624359
• LogD (pH = 7.4): 2.5624392
• Log P: 2.5624394
• 摩尔折射率: 117.4493 cm^3
• 极化性: 40.09268 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: 2.65
• LOG S: -4.2
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3