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

• ChemBase编号: 619056
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: c1(n(c(=O)[nH]n1)CCc1c(F)cccc1)C(n1nccc1)C
• Canonical SMILES: Fc1ccccc1CCn1c(=O)[nH]nc1C(n1cccn1)C
• InChI: InChI=1S/C15H16FN5O/c1-11(21-9-4-8-17-21)14-18-19-15(22)20(14)10-7-12-5-2-3-6-13(12)16/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)
• InChIKey: GLQRGNMTDPRGET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4906926
• LogD (pH = 7.4): 2.4867327
• Log P: 2.490853
• 摩尔折射率: 90.5425 cm^3
• 极化性: 29.832693 Å^3
• 极化表面积: 62.52 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.29
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5