benzoic acid; bis(2H3)methyl({2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl})amine

• ChemBase编号: 177581
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(ccccc1)C(=O)O.c1cc(cc2c1[nH]cc2CCN(C)C)Cn1cncn1
• 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; bis(^2H₃)methyl({2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl})amine
• IUPAC传统名: benzoic acid; bis(^2H₃)methyl({2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl})amine
• 别名: N,N-(Dimethyl-d6)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine Benzoate; MK-0462-d6; MK-462-d6; Maxalt-d6; Rizatriptan-d6 Benzoate

登记号

• PubChem SID: 164233491
• PubChem CID: 46782892

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: 31.647247 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 to Pale-Yellow Solid
• 熔点: 171-174°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - R545002

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

参考文献

• Cheng, H., et al.: Biopharm. Drug Dispos., 17, 17 (1996)
• Visser, W.H., et al.: rch. Neurol., 53, 1132 (1996)