2-{4-[1-ethyl-3-(4-fluorophenoxymethyl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide

• ChemBase编号: 658257
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: n1c(n(nc1COc1ccc(F)cc1)CC)c1ccc(OCC(=O)N)cc1
• Canonical SMILES: CCn1nc(nc1c1ccc(cc1)OCC(=O)N)COc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O3/c1-2-24-19(13-3-7-15(8-4-13)26-11-17(21)25)22-18(23-24)12-27-16-9-5-14(20)6-10-16/h3-10H,2,11-12H2,1H3,(H2,21,25)
• InChIKey: IDLTXFMKNKCEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-ethyl-3-(4-fluorophenoxymethyl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide
• IUPAC传统名: 2-{4-[2-ethyl-5-(4-fluorophenoxymethyl)-1,2,4-triazol-3-yl]phenoxy}acetamide
• 别名: 2-(4-{1-ethyl-3-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-5-yl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.964787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7575648
• LogD (pH = 7.4): 2.7575755
• Log P: 2.7575758
• 摩尔折射率: 119.1586 cm^3
• 极化性: 37.49 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.38
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 8