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

• ChemBase编号: 770624
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(C(=O)c3sccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C17H16N6O2S/c24-16(13-5-2-1-4-12(13)15-18-20-21-19-15)22-7-9-23(10-8-22)17(25)14-6-3-11-26-14/h1-6,11H,7-10H2,(H,18,19,20,21)
• InChIKey: AGDMWOHUVXXOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1332445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20342365
• LogD (pH = 7.4): -0.20960426
• Log P: 1.392868
• 摩尔折射率: 110.1737 cm^3
• 极化性: 36.30597 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.88
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3