2-(2-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 729927
• 分子式: C23H20N6
• 平均质量: 380.4451
• 单一同位素质量: 380.17494467
• SMILES: c1(c2n(c3ncccc3)ccc2)c(ncn1CCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cccn1c1ccccn1)CCc1c[nH]cn1
• InChI: InChI=1S/C23H20N6/c1-2-7-18(8-3-1)22-23(28(17-27-22)14-11-19-15-24-16-26-19)20-9-6-13-29(20)21-10-4-5-12-25-21/h1-10,12-13,15-17H,11,14H2,(H,24,26)
• InChIKey: SHPDBUYLCGOBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8197985
• LogD (pH = 7.4): 3.788038
• Log P: 3.8615465
• 摩尔折射率: 123.2185 cm^3
• 极化性: 45.468075 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 3.23
• LOG S: -4.74
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6