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

• ChemBase编号: 699488
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: c1(n(nc(n1)C1CCOCC1)c1c(cc(cc1)F)F)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(c1nc(nn1c1ccc(cc1F)F)C1CCOCC1)C(C)C
• InChI: InChI=1S/C19H24F2N4O2/c1-11(2)17(22-12(3)26)19-23-18(13-6-8-27-9-7-13)24-25(19)16-5-4-14(20)10-15(16)21/h4-5,10-11,13,17H,6-9H2,1-3H3,(H,22,26)
• InChIKey: YPWNRGFJSPPBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide
• IUPAC传统名: N-{1-[2-(2,4-difluorophenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-2-methylpropyl}acetamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.787719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0093791
• LogD (pH = 7.4): 3.0093713
• Log P: 3.0093877
• 摩尔折射率: 98.1354 cm^3
• 极化性: 37.27699 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5