4-(2,4-difluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 482084
• 分子式: C9H7F2N3O
• 平均质量: 211.1681864
• 单一同位素质量: 211.0557183
• SMILES: n1(c(=O)[nH]nc1C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(C)n[nH]c1=O
• InChI: InChI=1S/C9H7F2N3O/c1-5-12-13-9(15)14(5)8-3-2-6(10)4-7(8)11/h2-4H,1H3,(H,13,15)
• InChIKey: YXMWNIYLSVFRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluorophenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2,4-difluorophenyl)-5-methyl-2H-1,2,4-triazol-3-one
• 别名: 4-(2,4-difluorophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.640906
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6071509
• LogD (pH = 7.4): 1.6048807
• Log P: 1.60718
• 摩尔折射率: 48.2727 cm^3
• 极化性: 17.737543 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.52
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 1