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

• ChemBase编号: 635293
• 分子式: C16H14FN3O2
• 平均质量: 299.2996632
• 单一同位素质量: 299.10700492
• SMILES: n1(c(=O)[nH]nc1CCc1c(O)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCc2ccccc2O)n[nH]c1=O
• InChI: InChI=1S/C16H14FN3O2/c17-12-6-8-13(9-7-12)20-15(18-19-16(20)22)10-5-11-3-1-2-4-14(11)21/h1-4,6-9,21H,5,10H2,(H,19,22)
• InChIKey: JXKVYHOVRSAHIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.322308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4397602
• LogD (pH = 7.4): 3.4350014
• Log P: 3.4398212
• 摩尔折射率: 79.3601 cm^3
• 极化性: 29.836077 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 3.17
• LOG S: -3.51
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4