N-{2-[1-(4-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 635809
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCNC(=O)C)c1ccc(cc1)F
• Canonical SMILES: CC(=O)NCCc1nc(nn1c1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C20H21FN4O/c1-15(26)22-14-13-20-23-19(12-7-16-5-3-2-4-6-16)24-25(20)18-10-8-17(21)9-11-18/h2-6,8-11H,7,12-14H2,1H3,(H,22,26)
• InChIKey: CXMYVPBLLODROY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.895784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5766697
• LogD (pH = 7.4): 3.5766962
• Log P: 3.5766964
• 摩尔折射率: 99.7011 cm^3
• 极化性: 37.86599 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.43
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7