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

• ChemBase编号: 729545
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: n1(c(n[nH]c1=O)Cc1c(F)cccc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Cn1c(n[nH]c1=O)Cc1ccccc1F
• InChI: InChI=1S/C17H16FN3O/c1-12-6-2-3-8-14(12)11-21-16(19-20-17(21)22)10-13-7-4-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,20,22)
• InChIKey: GSTQOIPWLQWCNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.104802
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.878744
• LogD (pH = 7.4): 3.877962
• Log P: 3.878754
• 摩尔折射率: 82.6544 cm^3
• 极化性: 31.050196 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.77
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 4