4-fluoro-N-{2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase编号: 822251
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: n1c(n[nH]c1CCNC(=O)c1ccc(cc1)F)C1COCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C15H17FN4O2/c16-12-3-1-10(2-4-12)15(21)17-7-5-13-18-14(20-19-13)11-6-8-22-9-11/h1-4,11H,5-9H2,(H,17,21)(H,18,19,20)
• InChIKey: GGXMYNGZZGUZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}benzamide
• 别名: 4-fluoro-N-{2-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.020836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.421419
• LogD (pH = 7.4): 1.332453
• Log P: 1.422759
• 摩尔折射率: 80.3701 cm^3
• 极化性: 29.36856 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.25
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5