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

• ChemBase编号: 474921
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1(c(n[nH]c1=O)C(OC)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]nc1C(OC)C
• InChI: InChI=1S/C13H17N3O3/c1-9(18-2)12-14-15-13(17)16(12)8-10-4-6-11(19-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,17)
• InChIKey: MGUFKXALKRAUSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.618111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6252316
• LogD (pH = 7.4): 1.6228393
• Log P: 1.6252621
• 摩尔折射率: 70.0854 cm^3
• 极化性: 26.959597 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.45
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5