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

• ChemBase编号: 649525
• 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)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c(=O)n1c1ccccc1F
• InChI: InChI=1S/C16H14FN3O2/c1-22-12-8-6-11(7-9-12)10-15-18-19-16(21)20(15)14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H,19,21)
• InChIKey: SJXIWEIGQCHKDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.621437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1411161
• LogD (pH = 7.4): 3.1387422
• Log P: 3.1411467
• 摩尔折射率: 79.2414 cm^3
• 极化性: 29.977957 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.5
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4