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

• ChemBase编号: 317840
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c2ncnn2CC)c(ncn1CCc1ncccc1C)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)CCc1ncccc1C
• InChI: InChI=1S/C21H22N6/c1-3-27-21(23-14-25-27)20-19(17-9-5-4-6-10-17)24-15-26(20)13-11-18-16(2)8-7-12-22-18/h4-10,12,14-15H,3,11,13H2,1-2H3
• InChIKey: BLNVLIXUAWZAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3-methylpyridine
• IUPAC传统名: 2-{2-[5-(2-ethyl-1,2,4-triazol-3-yl)-4-phenylimidazol-1-yl]ethyl}-3-methylpyridine
• 别名: 2-{2-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9674377
• LogD (pH = 7.4): 3.480541
• Log P: 3.493154
• 摩尔折射率: 128.153 cm^3
• 极化性: 41.919064 Å^3
• 极化表面积: 61.42 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: 3.9
• LOG S: -3.84
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6