4-ethyl-3-[hydroxy(phenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 839368
• 分子式: C11H13N3O2
• 平均质量: 219.23982
• 单一同位素质量: 219.10077667
• SMILES: c1(n(c(=O)[nH]n1)CC)C(c1ccccc1)O
• Canonical SMILES: CCn1c(=O)[nH]nc1C(c1ccccc1)O
• InChI: InChI=1S/C11H13N3O2/c1-2-14-10(12-13-11(14)16)9(15)8-6-4-3-5-7-8/h3-7,9,15H,2H2,1H3,(H,13,16)
• InChIKey: CGIGCWJBWNAILV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.484623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1397654
• LogD (pH = 7.4): 1.1365161
• Log P: 1.139807
• 摩尔折射率: 58.871 cm^3
• 极化性: 22.513079 Å^3
• 极化表面积: 64.93 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: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.33
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3