2-{3-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 705630
• 分子式: C14H16N8
• 平均质量: 296.33044
• 单一同位素质量: 296.14979255
• SMILES: c1(nnn(c1)C1CN(c2ncccn2)CCC1)c1ncc[nH]1
• Canonical SMILES: C1CN(CC(C1)n1nnc(c1)c1ncc[nH]1)c1ncccn1
• InChI: InChI=1S/C14H16N8/c1-3-11(9-21(8-1)14-17-4-2-5-18-14)22-10-12(19-20-22)13-15-6-7-16-13/h2,4-7,10-11H,1,3,8-9H2,(H,15,16)
• InChIKey: SFOJCVYKYPEWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{3-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{3-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 10.963671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3502444
• LogD (pH = 7.4): 1.4415507
• Log P: 1.4429855
• 摩尔折射率: 103.3419 cm^3
• 极化性: 30.71751 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.93
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3