N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(2H-1,2,3,4-tetrazol-2-yl)acetamide

• ChemBase编号: 628513
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: n1(nncn1)CC(=O)NCc1c(N2CCN(c3c(C)cccc3)CC2)nccc1
• Canonical SMILES: O=C(Cn1nncn1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H24N8O/c1-16-5-2-3-7-18(16)26-9-11-27(12-10-26)20-17(6-4-8-21-20)13-22-19(29)14-28-24-15-23-25-28/h2-8,15H,9-14H2,1H3,(H,22,29)
• InChIKey: TWCHZXPUSQVYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(2H-1,2,3,4-tetrazol-2-yl)acetamide
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(1,2,3,4-tetrazol-2-yl)acetamide
• 别名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(2H-tetrazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.553714
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5292828
• LogD (pH = 7.4): 2.18898
• Log P: 2.2120445
• 摩尔折射率: 124.8162 cm^3
• 极化性: 41.10381 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.34
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6