1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 400014
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c1(nnn(c1)Cc1nc2n(c1)cc(cc2)C)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nnn(c1)Cc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H19N7/c1-3-7-22-8-6-18-17(22)15-12-24(21-20-15)11-14-10-23-9-13(2)4-5-16(23)19-14/h4-6,8-10,12H,3,7,11H2,1-2H3
• InChIKey: GEFFFJRIBVJQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-(1-propylimidazol-2-yl)-1,2,3-triazole
• 别名: 6-methyl-2-{[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7205324
• LogD (pH = 7.4): 2.4931214
• Log P: 2.521057
• 摩尔折射率: 114.1821 cm^3
• 极化性: 34.87571 Å^3
• 极化表面积: 65.83 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.68
• 极化表面积: 65.83 Å^2
• 可自由旋转的化学键: 5