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

• ChemBase编号: 510976
• 分子式: C15H15FN4O2
• 平均质量: 302.3036032
• 单一同位素质量: 302.11790396
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(=O)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H15FN4O2/c16-10-4-3-5-11(8-10)18-14(21)15(22)19-13-9-17-12-6-1-2-7-20(12)13/h3-5,8-9H,1-2,6-7H2,(H,18,21)(H,19,22)
• InChIKey: OMNVMGZLBSRHTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.830306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1029352
• LogD (pH = 7.4): 1.7114601
• Log P: 1.7366875
• 摩尔折射率: 80.2514 cm^3
• 极化性: 29.046726 Å^3
• 极化表面积: 76.02 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: 1.89
• LOG S: -3.02
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3