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

• ChemBase编号: 357190
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: n1(c(n[nH]c1=O)Cc1c(F)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1n1c(n[nH]c1=O)Cc1ccccc1F
• InChI: InChI=1S/C17H16FN3O3/c1-23-12-7-8-14(15(10-12)24-2)21-16(19-20-17(21)22)9-11-5-3-4-6-13(11)18/h3-8,10H,9H2,1-2H3,(H,20,22)
• InChIKey: UAQJOQRDTZGTEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.229425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9834003
• LogD (pH = 7.4): 2.9775736
• Log P: 2.9834752
• 摩尔折射率: 85.7046 cm^3
• 极化性: 32.521847 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.6
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5