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

• ChemBase编号: 657425
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: n1(c(n[nH]c1=O)c1c(OC)cccc1)CCc1c(F)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(=O)n1CCc1ccccc1F
• InChI: InChI=1S/C17H16FN3O2/c1-23-15-9-5-3-7-13(15)16-19-20-17(22)21(16)11-10-12-6-2-4-8-14(12)18/h2-9H,10-11H2,1H3,(H,20,22)
• InChIKey: LCUQNQVLPQXXLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.789783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5161364
• LogD (pH = 7.4): 3.5145235
• Log P: 3.5161572
• 摩尔折射率: 84.78 cm^3
• 极化性: 31.815092 Å^3
• 极化表面积: 53.93 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: 3.48
• LOG S: -4.46
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5