4-(5-fluoro-2-methylphenyl)-3-(1H-pyrazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 710586
• 分子式: C12H10FN5O
• 平均质量: 259.2391032
• 单一同位素质量: 259.08693819
• SMILES: n1(c(n[nH]c1=O)c1[nH]ncc1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)n1c(=O)[nH]nc1c1[nH]ncc1)C
• InChI: InChI=1S/C12H10FN5O/c1-7-2-3-8(13)6-10(7)18-11(16-17-12(18)19)9-4-5-14-15-9/h2-6H,1H3,(H,14,15)(H,17,19)
• InChIKey: OHDLGWKDLKFVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methylphenyl)-3-(1H-pyrazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(5-fluoro-2-methylphenyl)-5-(2H-pyrazol-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(5-fluoro-2-methylphenyl)-5-(1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.782031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0560129
• LogD (pH = 7.4): 2.0393796
• Log P: 2.056259
• 摩尔折射率: 67.3329 cm^3
• 极化性: 24.254763 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.29
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 2