N,N-bis(2H3)methyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine oxide

• ChemBase编号: 177583
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1cc(cc2c1[nH]cc2CC[N+]([O-])(C)C)Cn1cncn1
• Canonical SMILES: [O-][N+](CCc1c[nH]c2c1cc(cc2)Cn1cncn1)(C)C
• InChI: InChI=1S/C15H19N5O/c1-20(2,21)6-5-13-8-17-15-4-3-12(7-14(13)15)9-19-11-16-10-18-19/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
• InChIKey: DQTBNOJGXNZYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(^2H₃)methyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine oxide
• IUPAC传统名: N,N-bis(^2H₃)methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine oxide
• 别名: N,N-(Dimethyl-d6)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine N-Oxide; Rizatriptan N10-Oxide-d6

登记号

• CAS号: 1261392-57-7
• PubChem SID: 164233493
• PubChem CID: 49849865

理论计算性质

• Acid pKa: 16.22618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64082104
• LogD (pH = 7.4): 0.64346945
• Log P: 0.64350414
• 摩尔折射率: 95.1772 cm^3
• 极化性: 31.827015 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R545012

A labelled metabolite of Rizatriptan (R545000).

参考文献

• Dechant, K., et al.: Drugs, 43, 776 (1992)
• Castro, J., et al.: Bioorg. Med. Chem. Lett., 3, 993 (1992)
• Lee, Y., et al.: Biopharm. Drug Dispos., 19, 577 (1992)
• Chen, J., et al.: J. Pharm. Biomed. Anal., 35, 639 (1992)