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

• ChemBase编号: 847601
• 分子式: C14H13F2N5O
• 平均质量: 305.2827264
• 单一同位素质量: 305.1088165
• SMILES: c1(n(c(=O)[nH]n1)c1c(cc(cc1)F)F)c1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1n[nH]c(=O)n1c1ccc(cc1F)F)C
• InChI: InChI=1S/C14H13F2N5O/c1-3-20-7-10(8(2)19-20)13-17-18-14(22)21(13)12-5-4-9(15)6-11(12)16/h4-7H,3H2,1-2H3,(H,18,22)
• InChIKey: ZVFZEVRVWZYRIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.230225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3770967
• LogD (pH = 7.4): 2.3714988
• Log P: 2.3773925
• 摩尔折射率: 87.1867 cm^3
• 极化性: 27.600094 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: 2.52
• LOG S: -3.58
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3