4-(2,4-difluorophenyl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 416352
• 分子式: C15H15F2N5O
• 平均质量: 319.3093064
• 单一同位素质量: 319.12446657
• SMILES: n1(c(n[nH]c1=O)Cn1nc(c(c1C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(n[nH]c1=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C15H15F2N5O/c1-8-9(2)20-21(10(8)3)7-14-18-19-15(23)22(14)13-5-4-11(16)6-12(13)17/h4-6H,7H2,1-3H3,(H,19,23)
• InChIKey: QOTQGZCULVRPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluorophenyl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2,4-difluorophenyl)-5-[(trimethylpyrazol-1-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(2,4-difluorophenyl)-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.874033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.551469
• LogD (pH = 7.4): 2.5406923
• Log P: 2.5539677
• 摩尔折射率: 91.4574 cm^3
• 极化性: 29.35775 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.58
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3