4-(4-acetylphenyl)-3-(4-hydroxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 354229
• 分子式: C16H13N3O3
• 平均质量: 295.29272
• 单一同位素质量: 295.09569129
• SMILES: n1(c(n[nH]c1=O)c1ccc(cc1)O)c1ccc(C(=O)C)cc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(=O)n1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H13N3O3/c1-10(20)11-2-6-13(7-3-11)19-15(17-18-16(19)22)12-4-8-14(21)9-5-12/h2-9,21H,1H3,(H,18,22)
• InChIKey: HBHUYGLOFSYVCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.412371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4295104
• LogD (pH = 7.4): 2.3899784
• Log P: 2.4300327
• 摩尔折射率: 80.8941 cm^3
• 极化性: 30.268381 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.82
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 3