5-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-phenyl-1H-1,2,4-triazole

• ChemBase编号: 571339
• 分子式: C17H15N5
• 平均质量: 289.3345
• 单一同位素质量: 289.13274551
• SMILES: n12c(c(nc1cccc2)C)Cc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: Cc1nc2n(c1Cc1[nH]nc(n1)c1ccccc1)cccc2
• InChI: InChI=1S/C17H15N5/c1-12-14(22-10-6-5-9-16(22)18-12)11-15-19-17(21-20-15)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,20,21)
• InChIKey: XDUVPVPFTABUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 3-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5-phenyl-2H-1,2,4-triazole
• 别名: 2-methyl-3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 9.498965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2428274
• LogD (pH = 7.4): 3.016086
• Log P: 3.051674
• 摩尔折射率: 97.8406 cm^3
• 极化性: 32.612656 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.82
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3