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

• ChemBase编号: 704485
• 分子式: C15H13F2N5S
• 平均质量: 333.3590264
• 单一同位素质量: 333.08597288
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)c1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C15H13F2N5S/c1-2-23-15-18-6-10(7-19-15)14-9-22(21-20-14)8-11-12(16)4-3-5-13(11)17/h3-7,9H,2,8H2,1H3
• InChIKey: KHMKKDJIWYOVAO-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}-2-(ethylsulfanyl)pyrimidine
• IUPAC传统名: 5-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazol-4-yl}-2-(ethylsulfanyl)pyrimidine
• 别名: 5-[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]-2-(ethylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6996965
• LogD (pH = 7.4): 3.6997054
• Log P: 3.6997056
• 摩尔折射率: 97.295 cm^3
• 极化性: 32.89705 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.03
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5