5-{1-[4-(2-methoxynaphthalen-1-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 559507
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(nnn(c1)C(c1nnn[nH]1)C)c1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1c1nnn(c1)C(c1nnn[nH]1)C)cccc2
• InChI: InChI=1S/C16H15N7O/c1-10(16-18-20-21-19-16)23-9-13(17-22-23)15-12-6-4-3-5-11(12)7-8-14(15)24-2/h3-10H,1-2H3,(H,18,19,20,21)
• InChIKey: CGDHQWNFOYEIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[4-(2-methoxynaphthalen-1-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{1-[4-(2-methoxynaphthalen-1-yl)-1,2,3-triazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{1-[4-(2-methoxy-1-naphthyl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.389027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4830791
• LogD (pH = 7.4): 0.9121217
• Log P: 2.507305
• 摩尔折射率: 101.6901 cm^3
• 极化性: 35.499363 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.94
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 4