5-ethyl-2-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]pyridine

• ChemBase编号: 795521
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)Cc1cnccc1
• Canonical SMILES: CCc1ccc(nc1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C16H16N4/c1-2-13-5-6-15(19-11-13)16-18-8-9-20(16)12-14-4-3-7-17-10-14/h3-11H,2,12H2,1H3
• InChIKey: GHXODSOWTUNNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]pyridine
• IUPAC传统名: 5-ethyl-2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]pyridine
• 别名: 5-ethyl-2-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5670354
• LogD (pH = 7.4): 2.7334626
• Log P: 2.7361908
• 摩尔折射率: 88.5801 cm^3
• 极化性: 30.600094 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.28
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4