3-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 613468
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(c2n(cnc2c2ccccc2)C2CS(=O)(=O)CC2)c2n(nc1)cccn2
• Canonical SMILES: O=S1(=O)CCC(C1)n1cnc(c1c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C19H17N5O2S/c25-27(26)10-7-15(12-27)23-13-21-17(14-5-2-1-3-6-14)18(23)16-11-22-24-9-4-8-20-19(16)24/h1-6,8-9,11,13,15H,7,10,12H2
• InChIKey: IUYAGEXFVDJRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazol-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 3-[1-(1,1-dioxidotetrahydro-3-thienyl)-4-phenyl-1H-imidazol-5-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0594366
• LogD (pH = 7.4): 1.137452
• Log P: 1.1385645
• 摩尔折射率: 111.954 cm^3
• 极化性: 41.915512 Å^3
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.6
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 3