2-{1-[(5-methylpyrazin-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-indole

• ChemBase编号: 539364
• 分子式: C23H19N5
• 平均质量: 365.43046
• 单一同位素质量: 365.16404563
• SMILES: c1(n(cnc1c1ccccc1)Cc1ncc(nc1)C)c1[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1cnc(cn1)Cn1cnc(c1c1cc2c([nH]1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H19N5/c1-16-12-25-19(13-24-16)14-28-15-26-22(17-7-3-2-4-8-17)23(28)21-11-18-9-5-6-10-20(18)27-21/h2-13,15,27H,14H2,1H3
• InChIKey: GKYSWWHCDHHQRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.436878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.032771
• LogD (pH = 7.4): 3.1968179
• Log P: 3.1994874
• 摩尔折射率: 109.0195 cm^3
• 极化性: 45.7697 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4