5-(oxolan-3-yl)-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole

• ChemBase编号: 767211
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1n2c(nn1)cccc2
• Canonical SMILES: c1ccc(cc1)c1ncn(c1C1CCOC1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C20H19N5O/c1-2-6-15(7-3-1)19-20(16-9-11-26-13-16)24(14-21-19)12-18-23-22-17-8-4-5-10-25(17)18/h1-8,10,14,16H,9,11-13H2
• InChIKey: AJULBVWYLSLSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-3-yl)-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 5-(oxolan-3-yl)-4-phenyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazole
• 别名: 3-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1631161
• LogD (pH = 7.4): 1.5855173
• Log P: 1.5965474
• 摩尔折射率: 101.7027 cm^3
• 极化性: 38.778046 Å^3
• 极化表面积: 57.24 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.32
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 4