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

• ChemBase编号: 346488
• 分子式: C14H18FN3O2
• 平均质量: 279.3100232
• 单一同位素质量: 279.13830505
• SMILES: n1(c(n[nH]c1=O)C(OCC)CC)Cc1cc(F)ccc1
• Canonical SMILES: CCOC(c1n[nH]c(=O)n1Cc1cccc(c1)F)CC
• InChI: InChI=1S/C14H18FN3O2/c1-3-12(20-4-2)13-16-17-14(19)18(13)9-10-6-5-7-11(15)8-10/h5-8,12H,3-4,9H2,1-2H3,(H,17,19)
• InChIKey: QZPLIOGXEGERCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.165025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.804879
• LogD (pH = 7.4): 2.7981293
• Log P: 2.8049657
• 摩尔折射率: 73.1112 cm^3
• 极化性: 27.80623 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.66
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6