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

• ChemBase编号: 369814
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: n1(c(n[nH]c1=O)c1ccncc1)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCn1c(=O)[nH]nc1c1ccncc1
• InChI: InChI=1S/C15H13FN4O/c16-13-4-2-1-3-11(13)7-10-20-14(18-19-15(20)21)12-5-8-17-9-6-12/h1-6,8-9H,7,10H2,(H,19,21)
• InChIKey: BFVIKRDDOFZMKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.798931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4533985
• LogD (pH = 7.4): 2.454522
• Log P: 2.456156
• 摩尔折射率: 76.1599 cm^3
• 极化性: 28.405031 Å^3
• 极化表面积: 57.59 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: 2.62
• LOG S: -3.51
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4