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

• ChemBase编号: 575961
• 分子式: C15H11F2N3O3
• 平均质量: 319.2629464
• 单一同位素质量: 319.07684767
• SMILES: n1(c(n[nH]c1=O)c1cc(c(cc1)O)OC)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(ccc1O)c1n[nH]c(=O)n1c1ccc(cc1F)F
• InChI: InChI=1S/C15H11F2N3O3/c1-23-13-6-8(2-5-12(13)21)14-18-19-15(22)20(14)11-4-3-9(16)7-10(11)17/h2-7,21H,1H3,(H,19,22)
• InChIKey: WKWKABHYAHKEKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.99541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9999855
• LogD (pH = 7.4): 2.9896674
• Log P: 3.0001178
• 摩尔折射率: 77.3873 cm^3
• 极化性: 28.56087 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.17
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 3