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

• ChemBase编号: 778452
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1N(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H24N4O/c24-19(21-18-13-20-17-10-4-5-12-23(17)18)16-9-6-11-22(16)14-15-7-2-1-3-8-15/h1-3,7-8,13,16H,4-6,9-12,14H2,(H,21,24)
• InChIKey: BEKGYOMYCXJBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-benzyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyrrolidine-2-carboxamide
• 别名: 1-benzyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.344884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.151313
• LogD (pH = 7.4): 2.0745745
• Log P: 2.433815
• 摩尔折射率: 95.2907 cm^3
• 极化性: 36.25884 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4