1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazine

• ChemBase编号: 593381
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c1(n(nnn1)c1ccccc1)N1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCN(CC1)c1nnnn1c1ccccc1)(C)C
• InChI: InChI=1S/C19H26N8/c1-19(2,3)17-13-15(20-21-17)14-25-9-11-26(12-10-25)18-22-23-24-27(18)16-7-5-4-6-8-16/h4-8,13H,9-12,14H2,1-3H3,(H,20,21)
• InChIKey: CWJSJXKTWHSUSG-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-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperazine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1-phenyl-1H-tetrazol-5-yl)piperazine

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): 2.67495
• LogD (pH = 7.4): 3.2115324
• Log P: 3.22527
• 摩尔折射率: 109.2661 cm^3
• 极化性: 40.480965 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.96
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5