benzoic acid; dimethyl({2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl})amine

• ChemBase编号: 72762
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1cc(cc2c1[nH]cc2CCN(C)C)Cn1cncn1.c1cc(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1.CN(CCc1c[nH]c2c1cc(cc2)Cn1cncn1)C
• InChI: InChI=1S/C15H19N5.C7H6O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;8-7(9)6-4-2-1-3-5-6/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1-5H,(H,8,9)
• InChIKey: JPRXYLQNJJVCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzoic acid; dimethyl({2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl})amine
• IUPAC传统名: benzoic acid; rizatriptan; benzoic acid; maxalt
• 别名: MK-462; Maxalt; Rizatriptan Benzoate; N,N-Dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine Benzoate; MK-0462

登记号

• CAS号: 145202-66-0
• PubChem SID: 162037683
• PubChem CID: 77997

理论计算性质

• Acid pKa: 17.23522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6272316
• LogD (pH = 7.4): -0.37320176
• Log P: 1.7678794
• 摩尔折射率: 93.1323 cm^3
• 极化性: 31.647243 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 178-180°C

安全信息

• 保存条件: -20°C; -20°C Freezer

产品相关信息

• 成盐信息: Benzoate

详细说明

Selleck Chemicals - S1607

Research Area: Neurological Disease
Biological Activity:
Rizatriptan Benzoate(Maxalt) is a 5-HT1 agonist triptan drug for the treatment of migraine headaches. It is believed to work by narrowing the blood vessels around the brain. Rizatriptan also reduces the substances in the body, which can also reduce headache pain, nausea, sensitivity to light and sound and other migraine symptoms. [1]

Toronto Research Chemicals - R545000

A selective serotonin 5-HTID receptor agonist. Structurally derived from tryptamine.

参考文献

• http://en.wikipedia.org/wiki/Rizatriptan
• Cheng, H., et al.: Biopharm. Drug Dispos., 17, 17 (1996)
• Visser, W.H., et al.: rch. Neurol., 53, 1132 (1996)