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

• ChemBase编号: 365497
• 分子式: C11H11N7
• 平均质量: 241.25194
• 单一同位素质量: 241.10759339
• SMILES: n1c(n[nH]c1CCn1cnnc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1n[nH]c(n1)CCn1cnnc1
• InChI: InChI=1S/C11H11N7/c1-2-9(6-12-4-1)11-15-10(16-17-11)3-5-18-7-13-14-8-18/h1-2,4,6-8H,3,5H2,(H,15,16,17)
• InChIKey: HQMIFWGZCVUAFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.517847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22682115
• LogD (pH = 7.4): -0.22289343
• Log P: -0.21959698
• 摩尔折射率: 78.8804 cm^3
• 极化性: 24.702126 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.37
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4