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

• ChemBase编号: 740495
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1(c(n[nH]c1=O)C(c1ccccc1)O)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1c(=O)[nH]nc1C(c1ccccc1)O
• InChI: InChI=1S/C17H17N3O2/c1-2-12-8-6-7-11-14(12)20-16(18-19-17(20)22)15(21)13-9-4-3-5-10-13/h3-11,15,21H,2H2,1H3,(H,19,22)
• InChIKey: ZXTAVJQLJHSZMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.60557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3986328
• LogD (pH = 7.4): 3.3747327
• Log P: 3.3989475
• 摩尔折射率: 83.5422 cm^3
• 极化性: 31.990946 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: 2.87
• LOG S: -3.8
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4