N-[(1-butyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoro-3-methylbenzene-1-sulfonamide

• ChemBase编号: 352032
• 分子式: C14H19FN4O2S
• 平均质量: 326.3896632
• 单一同位素质量: 326.12127509
• SMILES: S(=O)(=O)(NCc1ncnn1CCCC)c1cc(c(cc1)F)C
• Canonical SMILES: CCCCn1ncnc1CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C14H19FN4O2S/c1-3-4-7-19-14(16-10-17-19)9-18-22(20,21)12-5-6-13(15)11(2)8-12/h5-6,8,10,18H,3-4,7,9H2,1-2H3
• InChIKey: ZFIGGUUMKCJVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-butyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoro-3-methylbenzene-1-sulfonamide
• IUPAC传统名: N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
• 别名: N-[(1-butyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.784474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3218913
• LogD (pH = 7.4): 2.3203704
• Log P: 2.321955
• 摩尔折射率: 94.2609 cm^3
• 极化性: 31.76365 Å^3
• 极化表面积: 76.88 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: 1
• Log P: 2.65
• LOG S: -3.84
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6