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

• ChemBase编号: 854229
• 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)c1c(n(nc1)C)C
• Canonical SMILES: Fc1ccccc1CCn1c(=O)[nH]nc1c1cnn(c1C)C
• InChI: InChI=1S/C15H16FN5O/c1-10-12(9-17-20(10)2)14-18-19-15(22)21(14)8-7-11-5-3-4-6-13(11)16/h3-6,9H,7-8H2,1-2H3,(H,19,22)
• InChIKey: LSKIBIXMLKQTSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.787075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3011472
• LogD (pH = 7.4): 2.2996051
• Log P: 2.3012497
• 摩尔折射率: 92.3699 cm^3
• 极化性: 29.670832 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: 2.2
• LOG S: -3.28
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4