5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(2H10)piperidin-1-yl]-1H-pyrazole-3-carboxamide hydrochloride

• ChemBase编号: 177554
• 分子式: C22H22Cl4N4O
• 平均质量: 500.24828
• 单一同位素质量: 498.05477206
• SMILES: c1c(ccc(c1)c1c(c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1)C)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1.Cl
• InChI: InChI=1S/C22H21Cl3N4O.ClH/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15;/h5-10,13H,2-4,11-12H2,1H3,(H,27,30);1H
• InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(^2H₁₀)piperidin-1-yl]-1H-pyrazole-3-carboxamide hydrochloride
• IUPAC传统名: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(^2H₁₀)piperidin-1-yl]pyrazole-3-carboxamide hydrochloride
• 别名: 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-(piperidinyl-d10)-1H-pyrazole-3-carboxamide Hydrochloride; Acomplia-d10; SR 141716A-d10; SR 151716A-d10; Rimonabant-d10 Hydrochloride

登记号

• PubChem SID: 164233464
• PubChem CID: 57369401

理论计算性质

• Acid pKa: 12.421862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.9079313
• LogD (pH = 7.4): 5.907993
• Log P: 5.9079976
• 摩尔折射率: 122.8308 cm^3
• 极化性: 48.459343 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - R517802

Labelled Rimonabant. A brain cannabinoid receptor (CB1) antagonist. Antiobesity agent.

参考文献

• Dutta, A.K., et al.: Med. Chem. Res., 5, 54 (1994)
• Carai, M.A.M., et al.: Life Sci., 77, 2339 (1994)
• Despres, J.-P., et al.: N. Engl. J. Med., 353, 2121 (1994)