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

• ChemBase编号: 610967
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(n(c2ccc(n3ncnc3)cc2)ccn1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H16N6/c1-2-14-3-8-17(21-11-14)18-20-9-10-23(18)15-4-6-16(7-5-15)24-13-19-12-22-24/h3-13H,2H2,1H3
• InChIKey: MCCXECPEYPYGHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2854786
• LogD (pH = 7.4): 3.2866325
• Log P: 3.2866473
• 摩尔折射率: 113.7571 cm^3
• 极化性: 36.61531 Å^3
• 极化表面积: 61.42 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: 3.44
• LOG S: -4.45
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4