N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 673995
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H17N5O/c23-17(21-15-11-20-14-6-1-2-9-22(14)15)13-5-3-4-12(10-13)16-18-7-8-19-16/h3-5,7-8,10-11H,1-2,6,9H2,(H,18,19)(H,21,23)
• InChIKey: BHSJQHDGEHKVOG-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-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(1H-imidazol-2-yl)benzamide
• 别名: 3-(1H-imidazol-2-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.565535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63074535
• LogD (pH = 7.4): 1.9034085
• Log P: 1.9605643
• 摩尔折射率: 98.6897 cm^3
• 极化性: 33.30881 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.94
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3