5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 616643
• 分子式: C17H19ClN4O2S
• 平均质量: 378.87636
• 单一同位素质量: 378.09172455
• SMILES: c1(c2c(ncn2CCS(=O)(=O)C)c2ccccc2)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1c1n(cnc1c1ccccc1)CCS(=O)(=O)C)Cl)C
• InChI: InChI=1S/C17H19ClN4O2S/c1-12-14(17(18)21(2)20-12)16-15(13-7-5-4-6-8-13)19-11-22(16)9-10-25(3,23)24/h4-8,11H,9-10H2,1-3H3
• InChIKey: IAMDWALIPMFBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-methanesulfonylethyl)-4-phenylimidazole
• 别名: 5-chloro-1,3-dimethyl-4-{1-[2-(methylsulfonyl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1458801
• LogD (pH = 7.4): 1.2354333
• Log P: 1.2367321
• 摩尔折射率: 110.0556 cm^3
• 极化性: 40.974888 Å^3
• 极化表面积: 69.78 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.95
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 5