N-{1-[3-(3,4-difluorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]propan-2-yl}acetamide

• ChemBase编号: 677952
• 分子式: C15H18F2N4O2
• 平均质量: 324.3258264
• 单一同位素质量: 324.13978228
• SMILES: n1c(nn(c1CC(NC(=O)C)C)CCO)c1cc(c(cc1)F)F
• Canonical SMILES: OCCn1nc(nc1CC(NC(=O)C)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C15H18F2N4O2/c1-9(18-10(2)23)7-14-19-15(20-21(14)5-6-22)11-3-4-12(16)13(17)8-11/h3-4,8-9,22H,5-7H2,1-2H3,(H,18,23)
• InChIKey: TZEDEBXQFNGGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(3,4-difluorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]propan-2-yl}acetamide
• IUPAC传统名: N-{1-[5-(3,4-difluorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]propan-2-yl}acetamide
• 别名: N-{2-[3-(3,4-difluorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-1-methylethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.324311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4076135
• LogD (pH = 7.4): 1.4076235
• Log P: 1.4076238
• 摩尔折射率: 102.6341 cm^3
• 极化性: 30.615105 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: 0.98
• LOG S: -2.4
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6