6-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 314552
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-15-7-8-18-23-17(13-26(18)12-15)20(27)21-11-19-24-22-14-25(19)10-9-16-5-3-2-4-6-16/h2-8,12-14H,9-11H2,1H3,(H,21,27)
• InChIKey: QLIQCPXCKNRWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.483664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.679494
• LogD (pH = 7.4): 1.6885489
• Log P: 1.6886657
• 摩尔折射率: 105.9556 cm^3
• 极化性: 38.382374 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.85
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6