4-(2,4-difluoro-3-methoxyphenyl)-1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 603628
• 分子式: C15H14F2N4OS
• 平均质量: 336.3596664
• 单一同位素质量: 336.08563853
• SMILES: c1(nnn(c1)Cc1nc(cs1)CC)c1c(c(c(cc1)F)OC)F
• Canonical SMILES: CCc1csc(n1)Cn1nnc(c1)c1ccc(c(c1F)OC)F
• InChI: InChI=1S/C15H14F2N4OS/c1-3-9-8-23-13(18-9)7-21-6-12(19-20-21)10-4-5-11(16)15(22-2)14(10)17/h4-6,8H,3,7H2,1-2H3
• InChIKey: IUPFOTXAGJFMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluoro-3-methoxyphenyl)-1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,4-difluoro-3-methoxyphenyl)-1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1,2,3-triazole
• 别名: 4-(2,4-difluoro-3-methoxyphenyl)-1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4688718
• LogD (pH = 7.4): 3.4693704
• Log P: 3.4693768
• 摩尔折射率: 93.345 cm^3
• 极化性: 31.881824 Å^3
• 极化表面积: 52.83 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: 3.53
• LOG S: -4.67
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5