1-methyl-4-{1-[1-(4-methylpyridin-2-yl)-3-pentyl-1H-1,2,4-triazol-5-yl]ethyl}piperazine

• ChemBase编号: 743484
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(n(nc(n1)CCCCC)c1nccc(c1)C)C(N1CCN(CC1)C)C
• Canonical SMILES: CCCCCc1nn(c(n1)C(N1CCN(CC1)C)C)c1nccc(c1)C
• InChI: InChI=1S/C20H32N6/c1-5-6-7-8-18-22-20(17(3)25-13-11-24(4)12-14-25)26(23-18)19-15-16(2)9-10-21-19/h9-10,15,17H,5-8,11-14H2,1-4H3
• InChIKey: APPGKSSGJGARNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(4-methylpyridin-2-yl)-3-pentyl-1H-1,2,4-triazol-5-yl]ethyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[2-(4-methylpyridin-2-yl)-5-pentyl-1,2,4-triazol-3-yl]ethyl}piperazine
• 别名: 1-methyl-4-{1-[1-(4-methylpyridin-2-yl)-3-pentyl-1H-1,2,4-triazol-5-yl]ethyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8095008
• LogD (pH = 7.4): 3.5462492
• Log P: 4.089039
• 摩尔折射率: 108.2596 cm^3
• 极化性: 41.06542 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.93
• LOG S: -3.29
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7