5-{1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 459009
• 分子式: C16H18ClFN4OS
• 平均质量: 368.8567232
• 单一同位素质量: 368.08738812
• SMILES: c1(n(nc(n1)C)Cc1c(Cl)cccc1F)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: Cc1nc(n(n1)Cc1c(F)cccc1Cl)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C16H18ClFN4OS/c1-9-19-14(13-8-24-16(2,3)15(23)20-13)22(21-9)7-10-11(17)5-4-6-12(10)18/h4-6,13H,7-8H2,1-3H3,(H,20,23)
• InChIKey: IIWZDZWGKYIINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-{2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}-2,2-dimethylthiomorpholin-3-one
• 别名: 5-[1-(2-chloro-6-fluorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 9.817055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8836443
• LogD (pH = 7.4): 2.882176
• Log P: 2.8836923
• 摩尔折射率: 105.3048 cm^3
• 极化性: 35.593838 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3