3-(1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 358884
• 分子式: C17H16F2N6O2
• 平均质量: 374.3447464
• 单一同位素质量: 374.13028022
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C17H16F2N6O2/c1-10-16(22-27-21-10)15-6-3-7-25(15)17(26)14-9-24(23-20-14)8-11-12(18)4-2-5-13(11)19/h2,4-5,9,15H,3,6-8H2,1H3
• InChIKey: XCZXSVUFMIVMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[1-(2,6-difluorobenzyl)-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): 1.8578639
• LogD (pH = 7.4): 1.857864
• Log P: 1.857864
• 摩尔折射率: 103.2024 cm^3
• 极化性: 33.186523 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: 1.5
• LOG S: -3.52
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4