1-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 761585
• 分子式: C20H29N3S
• 平均质量: 343.52936
• 单一同位素质量: 343.20821894
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)CC(N1CCCC1)(C)C
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)CC(N1CCCC1)(C)C
• InChI: InChI=1S/C20H29N3S/c1-20(2,23-12-7-8-13-23)15-22-16-21-19(18(22)11-14-24-3)17-9-5-4-6-10-17/h4-6,9-10,16H,7-8,11-15H2,1-3H3
• InChIKey: QKHYLUMGNXSSFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5-[2-(methylsulfanyl)ethyl]-4-phenylimidazole
• 别名: 1-(2-methyl-2-pyrrolidin-1-ylpropyl)-5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.25549537
• LogD (pH = 7.4): 1.5449806
• Log P: 4.0841107
• 摩尔折射率: 105.5292 cm^3
• 极化性: 42.128387 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.84
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7