1-(naphthalen-1-ylmethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 452712
• 分子式: C17H16N8O
• 平均质量: 348.36194
• 单一同位素质量: 348.14470717
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C17H16N8O/c1-11(16-20-22-23-21-16)18-17(26)15-10-25(24-19-15)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,10-11H,9H2,1H3,(H,18,26)(H,20,21,22,23)
• InChIKey: PUDUDJJDVWYXQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-naphthylmethyl)-N-[1-(1H-tetrazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.0460377
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.57683575
• LogD (pH = 7.4): 0.21238284
• Log P: 1.8165402
• 摩尔折射率: 108.6784 cm^3
• 极化性: 36.30568 Å^3
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.27
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5