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

• ChemBase编号: 794157
• 分子式: C17H14N6
• 平均质量: 302.33326
• 单一同位素质量: 302.12799448
• SMILES: n1c([nH]nc1c1cnccc1)c1c(c2n(ccn2)C)cccc1
• Canonical SMILES: Cn1ccnc1c1ccccc1c1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H14N6/c1-23-10-9-19-17(23)14-7-3-2-6-13(14)16-20-15(21-22-16)12-5-4-8-18-11-12/h2-11H,1H3,(H,20,21,22)
• InChIKey: GNJSROBFIMFWLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.690903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3996882
• LogD (pH = 7.4): 2.904627
• Log P: 2.9414878
• 摩尔折射率: 120.2284 cm^3
• 极化性: 34.779537 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.02
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3