1-(2-methanesulfonylethyl)-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole

• ChemBase编号: 720979
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(c2n(nc1)cccn2)c1c(ncn1CCS(=O)(=O)C)c1ccccc1
• Canonical SMILES: CS(=O)(=O)CCn1cnc(c1c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C18H17N5O2S/c1-26(24,25)11-10-22-13-20-16(14-6-3-2-4-7-14)17(22)15-12-21-23-9-5-8-19-18(15)23/h2-9,12-13H,10-11H2,1H3
• InChIKey: PCMRRCGHHOYAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazole
• 别名: 3-{1-[2-(methylsulfonyl)ethyl]-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): 0.9546513
• LogD (pH = 7.4): 1.0369917
• Log P: 1.0381733
• 摩尔折射率: 109.4704 cm^3
• 极化性: 40.804447 Å^3
• 极化表面积: 82.15 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: 1.2
• LOG S: -2.9
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 5