2-(4-fluorophenyl)-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 369964
• 分子式: C13H15FN4O2S
• 平均质量: 310.3472032
• 单一同位素质量: 310.08997496
• SMILES: n1(c(nnc1)SCCNC(=O)C(c1ccc(cc1)F)O)C
• Canonical SMILES: OC(c1ccc(cc1)F)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C13H15FN4O2S/c1-18-8-16-17-13(18)21-7-6-15-12(20)11(19)9-2-4-10(14)5-3-9/h2-5,8,11,19H,6-7H2,1H3,(H,15,20)
• InChIKey: SXSJOWNSQVAPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.407998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45439306
• LogD (pH = 7.4): 0.45452207
• Log P: 0.454528
• 摩尔折射率: 80.2312 cm^3
• 极化性: 29.642675 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 0.95
• LOG S: -2.27
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6