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

• ChemBase编号: 835753
• 分子式: C22H19FN4
• 平均质量: 358.4114632
• 单一同位素质量: 358.15937485
• SMILES: c1(n2c(nc1c1ccc(cc1)F)cccc2)CN1CC(C1)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1CN1CC(C1)c1ccncc1)cccc2
• InChI: InChI=1S/C22H19FN4/c23-19-6-4-17(5-7-19)22-20(27-12-2-1-3-21(27)25-22)15-26-13-18(14-26)16-8-10-24-11-9-16/h1-12,18H,13-15H2
• InChIKey: ZCLBMSIHWOKKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 4-(1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}azetidin-3-yl)pyridine
• 别名: 2-(4-fluorophenyl)-3-{[3-(4-pyridinyl)-1-azetidinyl]methyl}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): 0.36831075
• LogD (pH = 7.4): 2.2547889
• Log P: 3.0806148
• 摩尔折射率: 104.5881 cm^3
• 极化性: 40.678566 Å^3
• 极化表面积: 33.43 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: 0
• Log P: 2.66
• LOG S: -1.78
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4