2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 512544
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(c3ncccn3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H16N8O/c25-15(13-5-2-1-4-12(13)14-19-21-22-20-14)23-8-10-24(11-9-23)16-17-6-3-7-18-16/h1-7H,8-11H2,(H,19,20,21,22)
• InChIKey: SCDFXMDHUOWSAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}pyrimidine
• 别名: 2-{4-[2-(1H-tetrazol-5-yl)benzoyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 4.14225
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.14454395
• LogD (pH = 7.4): -0.5571633
• Log P: 0.77276343
• 摩尔折射率: 105.4509 cm^3
• 极化性: 34.118042 Å^3
• 极化表面积: 103.79 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: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.92
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 3