1-(2-methanesulfonylethyl)-5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 598737
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(c2c(ncn2CCS(=O)(=O)C)c2ccccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1n(cnc1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H18N4O2S/c1-12-10-14(19-18-12)16-15(13-6-4-3-5-7-13)17-11-20(16)8-9-23(2,21)22/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)
• InChIKey: YXQQCCZWKNJCGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5865494
• LogD (pH = 7.4): 0.71208125
• Log P: 0.71400183
• 摩尔折射率: 89.9112 cm^3
• 极化性: 37.30602 Å^3
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.56
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5