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

• ChemBase编号: 853132
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nc(n1)CC(=O)N)CCC(N1CCN(CC1)C)C)C1CCCCC1
• Canonical SMILES: CN1CCN(CC1)C(CCc1nc(nn1C1CCCCC1)CC(=O)N)C
• InChI: InChI=1S/C19H34N6O/c1-15(24-12-10-23(2)11-13-24)8-9-19-21-18(14-17(20)26)22-25(19)16-6-4-3-5-7-16/h15-16H,3-14H2,1-2H3,(H2,20,26)
• InChIKey: VRIVDRSMEHSYKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.918659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.200126
• LogD (pH = 7.4): 0.5788642
• Log P: 1.7234863
• 摩尔折射率: 115.7334 cm^3
• 极化性: 40.2057 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: 0.44
• LOG S: -2.22
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 7