1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazine

• ChemBase编号: 508118
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(n(nnn1)c1ccccc1)N1CCN(Cc2[nH]c(nc2C)CC)CC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C18H24N8/c1-3-17-19-14(2)16(20-17)13-24-9-11-25(12-10-24)18-21-22-23-26(18)15-7-5-4-6-8-15/h4-8H,3,9-13H2,1-2H3,(H,19,20)
• InChIKey: IDEYYLUJHHUEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazine
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperazine
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(1-phenyl-1H-tetrazol-5-yl)piperazine

理论计算性质

JChem

• Acid pKa: 14.4634075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.104840755
• LogD (pH = 7.4): 1.9462445
• Log P: 2.1310585
• 摩尔折射率: 104.0489 cm^3
• 极化性: 38.572334 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: 1.6
• LOG S: -2.13
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5