1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase编号: 583052
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: n12c(N3CCN(Cc4n[nH]c(c4)C(C)(C)C)CC3)ccnc1nnc2
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCN(CC1)c1ccnc2n1cnn2)(C)C
• InChI: InChI=1S/C17H24N8/c1-17(2,3)14-10-13(20-21-14)11-23-6-8-24(9-7-23)15-4-5-18-16-22-19-12-25(15)16/h4-5,10,12H,6-9,11H2,1-3H3,(H,20,21)
• InChIKey: DJBSWNBTXJVRNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27917144
• LogD (pH = 7.4): 0.442174
• Log P: 0.46648407
• 摩尔折射率: 101.059 cm^3
• 极化性: 36.36707 Å^3
• 极化表面积: 78.24 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.26
• 极化表面积: 78.24 Å^2
• 可自由旋转的化学键: 4