3-[2-(2-hydroxyphenyl)ethyl]-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 730956
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: n1(c(=O)[nH]nc1CCc1c(O)cccc1)Cc1sccc1
• Canonical SMILES: Oc1ccccc1CCc1n[nH]c(=O)n1Cc1cccs1
• InChI: InChI=1S/C15H15N3O2S/c19-13-6-2-1-4-11(13)7-8-14-16-17-15(20)18(14)10-12-5-3-9-21-12/h1-6,9,19H,7-8,10H2,(H,17,20)
• InChIKey: CDGLYSQWTHGPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyphenyl)ethyl]-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-(2-hydroxyphenyl)ethyl]-4-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 5-[2-(2-hydroxyphenyl)ethyl]-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.638387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2764857
• LogD (pH = 7.4): 3.2741587
• Log P: 3.2765152
• 摩尔折射率: 80.8686 cm^3
• 极化性: 30.678837 Å^3
• 极化表面积: 64.93 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.32
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5