3-(5-{2-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase编号: 786493
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c1(c2n(ccn2)CCc2nc(n[nH]2)c2cnccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1CCc1[nH]nc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H20N8/c1-3-14-21-12(2)16(22-14)18-20-8-10-26(18)9-6-15-23-17(25-24-15)13-5-4-7-19-11-13/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,21,22)(H,23,24,25)
• InChIKey: FEVDDFHBIVNHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{2-[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• 别名: 2'-ethyl-5'-methyl-1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 9.522383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9657692
• LogD (pH = 7.4): 1.7213027
• Log P: 1.7505543
• 摩尔折射率: 120.2572 cm^3
• 极化性: 38.010456 Å^3
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.08
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 6