2-{2-[5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}pyrazine

• ChemBase编号: 834103
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(n(cnc1c1ccccc1)C(Cc1nccnc1)C)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1c1c(ncn1C(Cc1cnccn1)C)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-17-9-10-21(22(13-17)29-3)24-23(19-7-5-4-6-8-19)27-16-28(24)18(2)14-20-15-25-11-12-26-20/h4-13,15-16,18H,14H2,1-3H3
• InChIKey: ABRBCRCFAGZHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}pyrazine
• IUPAC传统名: 2-{2-[5-(2-methoxy-4-methylphenyl)-4-phenylimidazol-1-yl]propyl}pyrazine
• 别名: 2-{2-[5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8923984
• LogD (pH = 7.4): 4.056031
• Log P: 4.058692
• 摩尔折射率: 114.0866 cm^3
• 极化性: 46.591854 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.98
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6