4-(5-fluoro-2-methylphenyl)-3-[(4-hydroxyphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 767346
• 分子式: C16H14FN3O2
• 平均质量: 299.2996632
• 单一同位素质量: 299.10700492
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)O)c1cc(ccc1C)F
• Canonical SMILES: Oc1ccc(cc1)Cc1n[nH]c(=O)n1c1cc(F)ccc1C
• InChI: InChI=1S/C16H14FN3O2/c1-10-2-5-12(17)9-14(10)20-15(18-19-16(20)22)8-11-3-6-13(21)7-4-11/h2-7,9,21H,8H2,1H3,(H,19,22)
• InChIKey: WWFBPISTNFYLQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.257834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5086007
• LogD (pH = 7.4): 3.5028832
• Log P: 3.508674
• 摩尔折射率: 79.8003 cm^3
• 极化性: 29.83405 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.65
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3