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

• ChemBase编号: 714811
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: n1(c(=O)[nH]nc1CCNc1ccccc1)CC
• Canonical SMILES: CCn1c(CCNc2ccccc2)n[nH]c1=O
• InChI: InChI=1S/C12H16N4O/c1-2-16-11(14-15-12(16)17)8-9-13-10-6-4-3-5-7-10/h3-7,13H,2,8-9H2,1H3,(H,15,17)
• InChIKey: ZPHCZUFQYBEEJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.205316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3136164
• LogD (pH = 7.4): 1.4030836
• Log P: 1.4049913
• 摩尔折射率: 67.203 cm^3
• 极化性: 24.865646 Å^3
• 极化表面积: 56.73 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: 2
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.33
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5