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

• ChemBase编号: 828737
• 分子式: C14H13N9
• 平均质量: 307.31332
• 单一同位素质量: 307.12939146
• SMILES: c1(nnn(c1)CCc1nc(n[nH]1)c1cnccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cn1)c1n[nH]c(n1)CCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C14H13N9/c1-2-10(8-15-4-1)13-18-12(20-21-13)3-7-23-9-11(19-22-23)14-16-5-6-17-14/h1-2,4-6,8-9H,3,7H2,(H,16,17)(H,18,20,21)
• InChIKey: AOCXHPACXSUOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[4-(1H-imidazol-2-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-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• 别名: 3-(5-{2-[4-(1H-imidazol-2-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: 9.422485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.86437106
• LogD (pH = 7.4): 0.95864934
• Log P: 0.96404636
• 摩尔折射率: 115.7575 cm^3
• 极化性: 31.79209 Å^3
• 极化表面积: 113.85 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: 0.0
• LOG S: -2.75
• 极化表面积: 113.85 Å^2
• 可自由旋转的化学键: 5