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

• ChemBase编号: 406905
• 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(Cc2c(n(nc2)CCC)C)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H26N8/c1-3-9-26-16(2)17(14-20-26)15-24-10-12-25(13-11-24)19-21-22-23-27(19)18-7-5-4-6-8-18/h4-8,14H,3,9-13,15H2,1-2H3
• InChIKey: NARWSYUOLJGOBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3862759
• LogD (pH = 7.4): 2.7399914
• Log P: 2.8813086
• 摩尔折射率: 120.8832 cm^3
• 极化性: 40.400806 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.7
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6