3-(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 741159
• 分子式: C17H17FN6O2
• 平均质量: 356.3542832
• 单一同位素质量: 356.13970203
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C17H17FN6O2/c1-11-16(21-26-20-11)15-7-4-8-24(15)17(25)14-10-23(22-19-14)9-12-5-2-3-6-13(12)18/h2-3,5-6,10,15H,4,7-9H2,1H3
• InChIKey: FAVVIJFEMBGCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7151619
• LogD (pH = 7.4): 1.715162
• Log P: 1.715162
• 摩尔折射率: 102.986 cm^3
• 极化性: 33.387825 Å^3
• 极化表面积: 89.94 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: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.34
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4