1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 557442
• 分子式: C15H21N9
• 平均质量: 327.38754
• 单一同位素质量: 327.19199172
• SMILES: n12c(ncn2)nc(cc1N1CCN(Cc2ncnn2CC)CC1)C
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C15H21N9/c1-3-23-13(16-10-18-23)9-21-4-6-22(7-5-21)14-8-12(2)20-15-17-11-19-24(14)15/h8,10-11H,3-7,9H2,1-2H3
• InChIKey: CLUKBXCUPAIXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.08913627
• LogD (pH = 7.4): 0.27677798
• Log P: 0.28416514
• 摩尔折射率: 114.6941 cm^3
• 极化性: 33.58155 Å^3
• 极化表面积: 80.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.07
• LOG S: -1.83
• 极化表面积: 80.27 Å^2
• 可自由旋转的化学键: 4