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

• ChemBase编号: 412280
• 分子式: C19H15FN6O2
• 平均质量: 378.3598032
• 单一同位素质量: 378.12405197
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H15FN6O2/c20-15-9-5-4-8-14(15)11-26-12-16(23-25-26)19(27)21-10-17-22-18(24-28-17)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,27)
• InChIKey: NYVLXRVOFJZGTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.274603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1537542
• LogD (pH = 7.4): 3.153702
• Log P: 3.153755
• 摩尔折射率: 121.7173 cm^3
• 极化性: 37.00556 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.06
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6