1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 838825
• 分子式: C20H17FN6O2
• 平均质量: 392.3863832
• 单一同位素质量: 392.13970203
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1nc(on1)c1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H17FN6O2/c1-26(13-18-22-19(29-24-18)15-5-3-2-4-6-15)20(28)17-12-27(25-23-17)11-14-7-9-16(21)10-8-14/h2-10,12H,11,13H2,1H3
• InChIKey: SCQVGDOAXLUFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3893416
• LogD (pH = 7.4): 3.3893418
• Log P: 3.3893418
• 摩尔折射率: 126.4882 cm^3
• 极化性: 38.836075 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.38
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6