2-{2-[5-(4,5-dimethylthiophen-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrazine

• ChemBase编号: 674501
• 分子式: C21H20N4S
• 平均质量: 360.4753
• 单一同位素质量: 360.14086766
• SMILES: c1(c2sc(c(c2)C)C)c(ncn1CCc1nccnc1)c1ccccc1
• Canonical SMILES: Cc1sc(cc1C)c1n(CCc2nccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C21H20N4S/c1-15-12-19(26-16(15)2)21-20(17-6-4-3-5-7-17)24-14-25(21)11-8-18-13-22-9-10-23-18/h3-7,9-10,12-14H,8,11H2,1-2H3
• InChIKey: WSMINBWKZAKTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(4,5-dimethylthiophen-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrazine
• IUPAC传统名: 2-{2-[5-(4,5-dimethylthiophen-2-yl)-4-phenylimidazol-1-yl]ethyl}pyrazine
• 别名: 2-{2-[5-(4,5-dimethyl-2-thienyl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1118317
• LogD (pH = 7.4): 4.2211633
• Log P: 4.2227974
• 摩尔折射率: 105.1508 cm^3
• 极化性: 42.603954 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5