2-{[5-(4,5-dimethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methylpyrazine

• ChemBase编号: 552091
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(nc1)C)c1oc(c(c1)C)C
• Canonical SMILES: Cc1ncc(nc1)Cn1cnc(c1c1oc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-14-9-19(26-16(14)3)21-20(17-7-5-4-6-8-17)24-13-25(21)12-18-11-22-15(2)10-23-18/h4-11,13H,12H2,1-3H3
• InChIKey: RSDLKKKPYJEMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(4,5-dimethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methylpyrazine
• IUPAC传统名: 2-{[5-(4,5-dimethylfuran-2-yl)-4-phenylimidazol-1-yl]methyl}-5-methylpyrazine
• 别名: 2-{[5-(4,5-dimethyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.90535
• LogD (pH = 7.4): 2.9532995
• Log P: 2.9539537
• 摩尔折射率: 100.6373 cm^3
• 极化性: 40.826557 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.9
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4