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

• ChemBase编号: 682229
• 分子式: C13H15N7S
• 平均质量: 301.3701
• 单一同位素质量: 301.11096452
• SMILES: c1(nnn(c1)CCSc1ncn[nH]1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)CCSc1ncn[nH]1
• InChI: InChI=1S/C13H15N7S/c1-2-10-3-4-11(14-7-10)12-8-20(19-17-12)5-6-21-13-15-9-16-18-13/h3-4,7-9H,2,5-6H2,1H3,(H,15,16,18)
• InChIKey: DYBHTPOKUHLGFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4053903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6463766
• LogD (pH = 7.4): 2.3636591
• Log P: 2.6516407
• 摩尔折射率: 94.5818 cm^3
• 极化性: 32.12143 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 1.41
• LOG S: -2.6
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6