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

• ChemBase编号: 578113
• 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)c2ncccc2)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C22H17FN4O/c23-18-7-4-15(5-8-18)20-14-26-11-16(6-9-21(26)25-20)22(28)27-12-17(13-27)19-3-1-2-10-24-19/h1-11,14,17H,12-13H2
• InChIKey: HQMFSEBSINAHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]azetidin-3-yl}pyridine
• 别名: 2-(4-fluorophenyl)-6-[(3-pyridin-2-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): 2.6176867
• LogD (pH = 7.4): 2.8359509
• Log P: 2.839397
• 摩尔折射率: 104.5096 cm^3
• 极化性: 40.205105 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