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

• ChemBase编号: 850244
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: n1(c(ncc1)c1ccc(SC)cc1)Cc1n(cnc1)CC
• Canonical SMILES: CSc1ccc(cc1)c1nccn1Cc1cncn1CC
• InChI: InChI=1S/C16H18N4S/c1-3-19-12-17-10-14(19)11-20-9-8-18-16(20)13-4-6-15(21-2)7-5-13/h4-10,12H,3,11H2,1-2H3
• InChIKey: OHFOWMVPHIEYQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[(3-ethylimidazol-4-yl)methyl]-2-[4-(methylsulfanyl)phenyl]imidazole
• 别名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-[4-(methylthio)phenyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7438118
• LogD (pH = 7.4): 2.7358253
• Log P: 2.8379276
• 摩尔折射率: 98.8602 cm^3
• 极化性: 34.074306 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.28
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5