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

• ChemBase编号: 707702
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: n1c(n[nH]c1CCn1nnc(c1)C1CNCCC1)c1cnccc1
• Canonical SMILES: C1CCC(CN1)c1nnn(c1)CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H20N8/c1-3-12(9-17-6-1)14-11-24(23-20-14)8-5-15-19-16(22-21-15)13-4-2-7-18-10-13/h2,4,7,10-12,17H,1,3,5-6,8-9H2,(H,19,21,22)
• InChIKey: NOPORYXPDHTNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[4-(piperidin-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-(piperidin-3-yl)-1,2,3-triazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• 别名: 3-{5-[2-(4-piperidin-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: 9.226918
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2629287
• LogD (pH = 7.4): -1.1661036
• Log P: 0.26863506
• 摩尔折射率: 112.9422 cm^3
• 极化性: 34.615852 Å^3
• 极化表面积: 97.2 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: 2
• Log P: 0.67
• LOG S: -1.13
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5