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

• ChemBase编号: 569666
• 分子式: C13H14N6
• 平均质量: 254.29046
• 单一同位素质量: 254.12799448
• SMILES: c1(nnn(c1)Cc1ncc[nH]1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H14N6/c1-2-10-3-4-11(16-7-10)12-8-19(18-17-12)9-13-14-5-6-15-13/h3-8H,2,9H2,1H3,(H,14,15)
• InChIKey: OHUSBTDLJIHNBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.997007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.036751
• LogD (pH = 7.4): 1.7996585
• Log P: 1.8586432
• 摩尔折射率: 82.0903 cm^3
• 极化性: 28.096935 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4