2-ethyl-6-methyl-3-{[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methoxy}pyridine

• ChemBase编号: 604207
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(c(nc(n1)C)COc1c(nc(cc1)C)CC)c1ncccc1
• Canonical SMILES: CCc1nc(C)ccc1OCc1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C17H19N5O/c1-4-14-15(9-8-12(2)19-14)23-11-17-20-13(3)21-22(17)16-7-5-6-10-18-16/h5-10H,4,11H2,1-3H3
• InChIKey: IIKYRWWIQNGZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-3-{[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methoxy}pyridine
• IUPAC传统名: 2-ethyl-6-methyl-3-{[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methoxy}pyridine
• 别名: 2-ethyl-6-methyl-3-[(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methoxy]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1205056
• LogD (pH = 7.4): 2.7245686
• Log P: 2.7421412
• 摩尔折射率: 88.4306 cm^3
• 极化性: 33.302578 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.84
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5