N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 599579
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H17N3O2/c21-14-9-13(11-5-1-2-6-12(11)14)17(22)19-16-10-18-15-7-3-4-8-20(15)16/h1-2,5-6,10,13H,3-4,7-9H2,(H,19,22)
• InChIKey: GCOCLEUAKHYGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: 3-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0721245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80498743
• LogD (pH = 7.4): 1.4525552
• Log P: 1.4827359
• 摩尔折射率: 83.2847 cm^3
• 极化性: 31.108706 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.8
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2