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

• ChemBase编号: 525028
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1c(n[nH]c1=O)CCn1cccn1
• InChI: InChI=1S/C15H17N5O/c1-2-12-6-3-4-7-13(12)20-14(17-18-15(20)21)8-11-19-10-5-9-16-19/h3-7,9-10H,2,8,11H2,1H3,(H,18,21)
• InChIKey: WTVPFEMANLSKQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6190503
• LogD (pH = 7.4): 2.616891
• Log P: 2.6192138
• 摩尔折射率: 90.5838 cm^3
• 极化性: 29.955595 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.43
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5