1-[(2-chloro-6-fluorophenyl)methyl]-5-(1,4-dioxan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 463695
• 分子式: C16H19ClFN3O2S
• 平均质量: 371.8573632
• 单一同位素质量: 371.08705376
• SMILES: n1(c(nc(n1)CCSC)C1OCCOC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CSCCc1nc(n(n1)Cc1c(F)cccc1Cl)C1OCCOC1
• InChI: InChI=1S/C16H19ClFN3O2S/c1-24-8-5-15-19-16(14-10-22-6-7-23-14)21(20-15)9-11-12(17)3-2-4-13(11)18/h2-4,14H,5-10H2,1H3
• InChIKey: RYKLNYFWHYKTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-(1,4-dioxan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-(1,4-dioxan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-5-(1,4-dioxan-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4546626
• LogD (pH = 7.4): 3.4546735
• Log P: 3.4546735
• 摩尔折射率: 105.1888 cm^3
• 极化性: 35.773815 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.83
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6