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

• ChemBase编号: 823918
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1(nc(nc1CCn1c(ncc1)CC)C(C)C)c1ncccc1
• Canonical SMILES: CCc1nccn1CCc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C17H22N6/c1-4-14-19-10-12-22(14)11-8-16-20-17(13(2)3)21-23(16)15-7-5-6-9-18-15/h5-7,9-10,12-13H,4,8,11H2,1-3H3
• InChIKey: AXIPZZDVNLQGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[2-(2-ethylimidazol-1-yl)ethyl]-3-isopropyl-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-isopropyl-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.356006
• LogD (pH = 7.4): 3.232549
• Log P: 3.4346123
• 摩尔折射率: 91.1343 cm^3
• 极化性: 33.93722 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.92
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6