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

• ChemBase编号: 665695
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(c3ncccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C17H17N7O/c25-17(14-6-2-1-5-13(14)16-19-21-22-20-16)24-11-9-23(10-12-24)15-7-3-4-8-18-15/h1-8H,9-12H2,(H,19,20,21,22)
• InChIKey: MYGAVPSQHRNQNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.131015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38965675
• LogD (pH = 7.4): 0.022415062
• Log P: -0.35326275
• 摩尔折射率: 106.9972 cm^3
• 极化性: 34.986332 Å^3
• 极化表面积: 90.9 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: -0.41
• LOG S: -2.6
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3