2-{5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl}-6-methylpyridine

• ChemBase编号: 823670
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1(nc(nc1CCn1c(ncc1)CC)c1cnccc1)c1nc(ccc1)C
• Canonical SMILES: CCc1nccn1CCc1nc(nn1c1cccc(n1)C)c1cccnc1
• InChI: InChI=1S/C20H21N7/c1-3-17-22-11-13-26(17)12-9-19-24-20(16-7-5-10-21-14-16)25-27(19)18-8-4-6-15(2)23-18/h4-8,10-11,13-14H,3,9,12H2,1-2H3
• InChIKey: MCKNOZPKHFHFLO-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-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{5-[2-(2-ethylimidazol-1-yl)ethyl]-3-(pyridin-3-yl)-1,2,4-triazol-1-yl}-6-methylpyridine
• 别名: 2-{5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-pyridin-3-yl-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9738986
• LogD (pH = 7.4): 2.8571317
• Log P: 3.059281
• 摩尔折射率: 115.1542 cm^3
• 极化性: 39.638126 Å^3
• 极化表面积: 74.31 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: 0
• Log P: 2.41
• LOG S: -3.88
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6