2-[1-(2-fluorophenyl)-5-[3-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 712150
• 分子式: C19H27FN6O
• 平均质量: 374.4556832
• 单一同位素质量: 374.22303773
• SMILES: n1(c(nc(n1)CC(=O)N)CCC(N1CCN(CC1)C)C)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1)C(CCc1nc(nn1c1ccccc1F)CC(=O)N)C
• InChI: InChI=1S/C19H27FN6O/c1-14(25-11-9-24(2)10-12-25)7-8-19-22-18(13-17(21)27)23-26(19)16-6-4-3-5-15(16)20/h3-6,14H,7-13H2,1-2H3,(H2,21,27)
• InChIKey: YRTYCMNYMRDRDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.160618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1438043
• LogD (pH = 7.4): 0.6276817
• Log P: 1.8255314
• 摩尔折射率: 104.3939 cm^3
• 极化性: 39.899323 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.46
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 7