2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]acetic acid

• ChemBase编号: 178886
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: c1cc(cc2c1[nH]cc2CC(=O)O)Cn1cncn1
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1cc(Cn1cncn1)cc2
• InChI: InChI=1S/C13H12N4O2/c18-13(19)4-10-5-15-12-2-1-9(3-11(10)12)6-17-8-14-7-16-17/h1-3,5,7-8,15H,4,6H2,(H,18,19)
• InChIKey: KACIHDPNKNLLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]acetic acid; 2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}acetic acid
• IUPAC传统名: [5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]acetic acid
• 别名: 5-(1H-1,2,4-Triazol-1-ylmethyl)-1H-indole-3-acetic Acid; Triazolomethylindole-3-acetic Acid; 2-(5-((1h-1,2,4-triazol-1-yl)methyl)-1h-indol-3-yl)acetic acid

登记号

• CAS号: 177270-91-6
• PubChem SID: 164234796
• PubChem CID: 10244117

理论计算性质

• Acid pKa: 3.9738314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3781807
• LogD (pH = 7.4): -2.0090232
• Log P: 1.0570818
• 摩尔折射率: 81.1422 cm^3
• 极化性: 26.999016 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - T767400

A 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)