1-methyl-4-{4-[1-(naphthalen-2-yl)-1H-1,2,4-triazol-5-yl]butan-2-yl}piperazine

• ChemBase编号: 826803
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1(c(ncn1)CCC(N1CCN(CC1)C)C)c1cc2c(cc1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(CCc1ncnn1c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H27N5/c1-17(25-13-11-24(2)12-14-25)7-10-21-22-16-23-26(21)20-9-8-18-5-3-4-6-19(18)15-20/h3-6,8-9,15-17H,7,10-14H2,1-2H3
• InChIKey: ZNDJUYFAXKVZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[1-(naphthalen-2-yl)-1H-1,2,4-triazol-5-yl]butan-2-yl}piperazine
• IUPAC传统名: 1-methyl-4-{4-[2-(naphthalen-2-yl)-1,2,4-triazol-3-yl]butan-2-yl}piperazine
• 别名: 1-methyl-4-{1-methyl-3-[1-(2-naphthyl)-1H-1,2,4-triazol-5-yl]propyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2226847
• LogD (pH = 7.4): 1.9590913
• Log P: 3.1659532
• 摩尔折射率: 107.837 cm^3
• 极化性: 42.938892 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.18
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5