N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-phenyl-1H-imidazole-5-carboxamide

• ChemBase编号: 548161
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(C(=O)Nc2n3c(nc2)CCCC3)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H17N5O/c23-17(21-14-10-18-13-8-4-5-9-22(13)14)16-15(19-11-20-16)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,19,20)(H,21,23)
• InChIKey: ADIPCPYSBUQRBE-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}-4-phenyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-phenyl-3H-imidazole-4-carboxamide
• 别名: 4-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.666046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2188344
• LogD (pH = 7.4): 1.8590322
• Log P: 1.8888708
• 摩尔折射率: 88.2298 cm^3
• 极化性: 34.00732 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: 2.77
• LOG S: -3.81
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3