4-(2-ethoxyphenyl)-3-(4-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 823871
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(n(c(=O)[nH]n1)c1c(OCC)cccc1)c1c(nc[nH]1)C
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]nc1c1[nH]cnc1C
• InChI: InChI=1S/C14H15N5O2/c1-3-21-11-7-5-4-6-10(11)19-13(17-18-14(19)20)12-9(2)15-8-16-12/h4-8H,3H2,1-2H3,(H,15,16)(H,18,20)
• InChIKey: RHEQICHNYHAJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyphenyl)-3-(4-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2-ethoxyphenyl)-5-(5-methyl-3H-imidazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2-ethoxyphenyl)-5-(4-methyl-1H-imidazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.184757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3048745
• LogD (pH = 7.4): 1.3014188
• Log P: 1.3079885
• 摩尔折射率: 77.146 cm^3
• 极化性: 28.894949 Å^3
• 极化表面积: 82.61 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: 2.08
• LOG S: -3.06
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 4