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

• ChemBase编号: 762076
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c1(C(=O)N2CCN(Cc3n(cnc3)CC)CC2)nc[nH]n1
• Canonical SMILES: CCn1cncc1CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C13H19N7O/c1-2-19-10-14-7-11(19)8-18-3-5-20(6-4-18)13(21)12-15-9-16-17-12/h7,9-10H,2-6,8H2,1H3,(H,15,16,17)
• InChIKey: KJHCREPDLPVOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(3-ethylimidazol-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.234522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3217355
• LogD (pH = 7.4): -0.7201382
• Log P: -0.742609
• 摩尔折射率: 80.5925 cm^3
• 极化性: 29.171404 Å^3
• 极化表面积: 82.94 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: -2.03
• LOG S: -0.89
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4