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

• ChemBase编号: 567029
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H19N7O/c1-23-21-17(20-22-23)14-2-4-15(5-3-14)18(26)25-12-10-24(11-13-25)16-6-8-19-9-7-16/h2-9H,10-13H2,1H3
• InChIKey: IJKBLERPYKLIKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0162748
• LogD (pH = 7.4): 1.1737168
• Log P: 2.0268884
• 摩尔折射率: 121.8997 cm^3
• 极化性: 36.73169 Å^3
• 极化表面积: 80.04 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: 0
• Log P: 0.26
• LOG S: -3.28
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3