1-[1-(4-methanesulfonylphenyl)ethyl]-2-(1-methyl-1H-imidazol-2-yl)-1H-imidazole

• ChemBase编号: 313404
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(n(C(c2ccc(S(=O)(=O)C)cc2)C)ccn1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nccn1C(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H18N4O2S/c1-12(13-4-6-14(7-5-13)23(3,21)22)20-11-9-18-16(20)15-17-8-10-19(15)2/h4-12H,1-3H3
• InChIKey: YDNRUBYSGMYQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methanesulfonylphenyl)ethyl]-2-(1-methyl-1H-imidazol-2-yl)-1H-imidazole
• IUPAC传统名: 1-[1-(4-methanesulfonylphenyl)ethyl]-2-(1-methylimidazol-2-yl)imidazole
• 别名: 1-methyl-1'-{1-[4-(methylsulfonyl)phenyl]ethyl}-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 19.705658
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4490423
• LogD (pH = 7.4): 1.565581
• Log P: 1.5673298
• 摩尔折射率: 109.863 cm^3
• 极化性: 34.497166 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: 1.1
• LOG S: -2.55
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 4