6-chloro-2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 600101
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1c(C)nc2n1cc(Cl)cc2)C)C
• InChI: InChI=1S/C17H20ClN5O2/c1-9(2)7-13-21-17(25-22-13)11(4)20-16(24)15-10(3)19-14-6-5-12(18)8-23(14)15/h5-6,8-9,11H,7H2,1-4H3,(H,20,24)
• InChIKey: VBHNRURCQQLFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.558194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6578238
• LogD (pH = 7.4): 2.7207243
• Log P: 2.721591
• 摩尔折射率: 96.6358 cm^3
• 极化性: 35.52586 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.38
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5