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

• ChemBase编号: 671039
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H15N5O/c21-15(10-4-5-11-12(7-10)18-9-17-11)19-14-8-16-13-3-1-2-6-20(13)14/h4-5,7-9H,1-3,6H2,(H,17,18)(H,19,21)
• InChIKey: RLTLZNUNFINGCE-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}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.580186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6141359
• LogD (pH = 7.4): 1.3109767
• Log P: 1.3405222
• 摩尔折射率: 79.5438 cm^3
• 极化性: 30.548841 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 0.98
• LOG S: -2.09
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2