2-methyl-5-{[5-(3-methylthiophen-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrazine

• ChemBase编号: 842996
• 分子式: C20H18N4S
• 平均质量: 346.44872
• 单一同位素质量: 346.1252176
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(nc1)C)c1c(ccs1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1cnc(c1c1sccc1C)c1ccccc1
• InChI: InChI=1S/C20H18N4S/c1-14-8-9-25-20(14)19-18(16-6-4-3-5-7-16)23-13-24(19)12-17-11-21-15(2)10-22-17/h3-11,13H,12H2,1-2H3
• InChIKey: WJHYRDPZNVINBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[5-(3-methylthiophen-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrazine
• IUPAC传统名: 2-methyl-5-{[5-(3-methylthiophen-2-yl)-4-phenylimidazol-1-yl]methyl}pyrazine
• 别名: 2-methyl-5-{[5-(3-methyl-2-thienyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.371955
• LogD (pH = 7.4): 3.4698558
• Log P: 3.4712937
• 摩尔折射率: 99.9866 cm^3
• 极化性: 40.84229 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.7
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4