3-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 539742
• 分子式: C22H17FN4O
• 平均质量: 372.3949832
• 单一同位素质量: 372.1386394
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C22H17FN4O/c23-19-6-3-15(4-7-19)20-14-26-11-17(5-8-21(26)25-20)22(28)27-12-18(13-27)16-2-1-9-24-10-16/h1-11,14,18H,12-13H2
• InChIKey: PPZPQFXLGRHWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]azetidin-3-yl}pyridine
• 别名: 2-(4-fluorophenyl)-6-[(3-pyridin-3-ylazetidin-1-yl)carbonyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2438376
• LogD (pH = 7.4): 2.5129912
• Log P: 2.5172093
• 摩尔折射率: 105.0397 cm^3
• 极化性: 40.204487 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 1.4
• LOG S: -1.81
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3