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

• ChemBase编号: 462283
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: n1(c(ncn1)CCNC(=O)c1c(F)cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncnc1CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C18H17FN4O2/c1-25-14-8-6-13(7-9-14)23-17(21-12-22-23)10-11-20-18(24)15-4-2-3-5-16(15)19/h2-9,12H,10-11H2,1H3,(H,20,24)
• InChIKey: BDDPPXWXXPMRMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.260632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4665055
• LogD (pH = 7.4): 2.466543
• Log P: 2.466544
• 摩尔折射率: 92.8875 cm^3
• 极化性: 34.82072 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.46
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6