3-{[4-(2,3-difluoro-6-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 414541
• 分子式: C12H10F2N6O2
• 平均质量: 308.2436064
• 单一同位素质量: 308.08333003
• SMILES: c1(nnn(c1)Cc1[nH]c(=O)[nH]n1)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1c1nnn(c1)Cc1n[nH]c(=O)[nH]1)F)F
• InChI: InChI=1S/C12H10F2N6O2/c1-22-8-3-2-6(13)11(14)10(8)7-4-20(19-16-7)5-9-15-12(21)18-17-9/h2-4H,5H2,1H3,(H2,15,17,18,21)
• InChIKey: VVCBWKVPWIGPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,3-difluoro-6-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[4-(2,3-difluoro-6-methoxyphenyl)-1,2,3-triazol-1-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[4-(2,3-difluoro-6-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 7.875272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3208195
• LogD (pH = 7.4): 1.2079022
• Log P: 1.3225089
• 摩尔折射率: 81.5851 cm^3
• 极化性: 27.156841 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.74
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 4