1-(furan-2-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine

• ChemBase编号: 318803
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(Cc3occc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H18N6O2/c24-17(15-6-2-1-5-14(15)16-18-20-21-19-16)23-9-7-22(8-10-23)12-13-4-3-11-25-13/h1-6,11H,7-10,12H2,(H,18,19,20,21)
• InChIKey: BUKIUXSBIWYXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• 别名: 1-(2-furylmethyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 4.1162987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62821656
• LogD (pH = 7.4): -0.4441074
• Log P: -0.68222415
• 摩尔折射率: 105.3456 cm^3
• 极化性: 34.98371 Å^3
• 极化表面积: 91.15 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.91
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4