5-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 580215
• 分子式: C14H13F2N5O
• 平均质量: 305.2827264
• 单一同位素质量: 305.1088165
• SMILES: n1c(c2nnn(c2)Cc2c(F)cccc2F)onc1C(C)C
• Canonical SMILES: Fc1cccc(c1Cn1nnc(c1)c1onc(n1)C(C)C)F
• InChI: InChI=1S/C14H13F2N5O/c1-8(2)13-17-14(22-19-13)12-7-21(20-18-12)6-9-10(15)4-3-5-11(9)16/h3-5,7-8H,6H2,1-2H3
• InChIKey: KAHLCPHYDSBYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.788874
• LogD (pH = 7.4): 3.788874
• Log P: 3.788874
• 摩尔折射率: 97.5353 cm^3
• 极化性: 27.954065 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.26
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4