2,6-difluoro-3-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase编号: 468534
• 分子式: C12H12F2N4OS
• 平均质量: 298.3116864
• 单一同位素质量: 298.06998846
• SMILES: c1(c(c(ccc1F)C)F)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1c(F)ccc(c1F)C)NCCSc1[nH]nnc1
• InChI: InChI=1S/C12H12F2N4OS/c1-7-2-3-8(13)10(11(7)14)12(19)15-4-5-20-9-6-16-18-17-9/h2-3,6H,4-5H2,1H3,(H,15,19)(H,16,17,18)
• InChIKey: IQLIUBQMBJVJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-3-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 2,6-difluoro-3-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]benzamide
• 别名: 2,6-difluoro-3-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.563853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0255952
• LogD (pH = 7.4): 1.8096688
• Log P: 2.0292392
• 摩尔折射率: 73.8559 cm^3
• 极化性: 26.715454 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -4.46
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5