5-ethyl-2-(4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazol-5-yl)pyridine

• ChemBase编号: 435090
• 分子式: C23H20N6
• 平均质量: 380.4451
• 单一同位素质量: 380.17494467
• SMILES: n1(c(c(nc1)c1ccccc1)c1ncc(cc1)CC)Cc1n2c(nn1)cccc2
• Canonical SMILES: CCc1ccc(nc1)c1n(cnc1c1ccccc1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C23H20N6/c1-2-17-11-12-19(24-14-17)23-22(18-8-4-3-5-9-18)25-16-28(23)15-21-27-26-20-10-6-7-13-29(20)21/h3-14,16H,2,15H2,1H3
• InChIKey: IEPXFWZZVJWUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazol-5-yl)pyridine
• IUPAC传统名: 5-ethyl-2-(5-phenyl-3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazol-4-yl)pyridine
• 别名: 3-{[5-(5-ethylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3483596
• LogD (pH = 7.4): 3.4272966
• Log P: 3.4284134
• 摩尔折射率: 114.8349 cm^3
• 极化性: 45.263786 Å^3
• 极化表面积: 60.9 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: 5.23
• LOG S: -6.44
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 5