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

• ChemBase编号: 464256
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n1c(n[nH]c1CCn1nnc(c1)C1COCC1)c1cnccc1
• Canonical SMILES: C1OCC(C1)c1nnn(c1)CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C15H17N7O/c1-2-11(8-16-5-1)15-17-14(19-20-15)3-6-22-9-13(18-21-22)12-4-7-23-10-12/h1-2,5,8-9,12H,3-4,6-7,10H2,(H,17,19,20)
• InChIKey: KKSOTWHVHYIYHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.435627
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.905244
• LogD (pH = 7.4): 0.90823925
• Log P: 0.91219705
• 摩尔折射率: 106.6603 cm^3
• 极化性: 31.961163 Å^3
• 极化表面积: 94.4 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.82
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5