4-(2-ethylphenyl)-3-(pyridin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 638163
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(c(n[nH]c1=O)Cc1ccncc1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1c(n[nH]c1=O)Cc1ccncc1
• InChI: InChI=1S/C16H16N4O/c1-2-13-5-3-4-6-14(13)20-15(18-19-16(20)21)11-12-7-9-17-10-8-12/h3-10H,2,11H2,1H3,(H,19,21)
• InChIKey: QUTNIVXSLMKYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylphenyl)-3-(pyridin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2-ethylphenyl)-5-(pyridin-4-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2-ethylphenyl)-5-(pyridin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.629167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.782519
• LogD (pH = 7.4): 2.892362
• Log P: 2.8964336
• 摩尔折射率: 80.0471 cm^3
• 极化性: 30.4758 Å^3
• 极化表面积: 57.59 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: 1
• Log P: 2.9
• LOG S: -2.42
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4