1-(2-methanesulfonylethyl)-4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazole

• ChemBase编号: 820704
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c2n(ccn2)CCC)c(ncn1CCS(=O)(=O)C)c1ccccc1
• Canonical SMILES: CCCn1ccnc1c1n(cnc1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H22N4O2S/c1-3-10-21-11-9-19-18(21)17-16(15-7-5-4-6-8-15)20-14-22(17)12-13-25(2,23)24/h4-9,11,14H,3,10,12-13H2,1-2H3
• InChIKey: SUSWZLLSKYSBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazole
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-phenyl-5-(1-propylimidazol-2-yl)imidazole
• 别名: 3'-[2-(methylsulfonyl)ethyl]-5'-phenyl-1-propyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• LogD (pH = 7.4): 1.714733
• Log P: 1.7205279
• 摩尔折射率: 108.8443 cm^3
• 极化性: 40.318535 Å^3
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4144155

Provided by Chembridge

• Log P: 1.54
• LOG S: -3.13
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0