N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 468085
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(ncnn1C)C(NC(=O)c1cn2c(nc(c2)c2ccccc2)cc1)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C
• InChI: InChI=1S/C21H22N6O/c1-14(2)19(20-22-13-23-26(20)3)25-21(28)16-9-10-18-24-17(12-27(18)11-16)15-7-5-4-6-8-15/h4-14,19H,1-3H3,(H,25,28)
• InChIKey: IIBBTBYZASSTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.167799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6723943
• LogD (pH = 7.4): 2.8591464
• Log P: 2.862181
• 摩尔折射率: 120.1823 cm^3
• 极化性: 41.716137 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 2.4
• LOG S: -3.98
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5