4-(2-ethoxyphenyl)-3-[(4-hydroxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 666610
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(n[nH]c1=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H17N3O3/c1-2-23-15-6-4-3-5-14(15)20-16(18-19-17(20)22)11-12-7-9-13(21)10-8-12/h3-10,21H,2,11H2,1H3,(H,19,22)
• InChIKey: WMJHEKFODPQCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyphenyl)-3-[(4-hydroxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2-ethoxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(2-ethoxyphenyl)-5-(4-hydroxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.255297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0516138
• LogD (pH = 7.4): 3.045864
• Log P: 3.0516872
• 摩尔折射率: 85.7545 cm^3
• 极化性: 32.7436 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -3.58
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 5