5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 129306
• 分子式: C21H21Cl3N4O
• 平均质量: 451.77664
• 单一同位素质量: 450.07809435
• SMILES: O=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
• Canonical SMILES: Clc1ccc(cc1)C1CC(=NN1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
• InChI: InChI=1S/C21H21Cl3N4O/c22-15-6-4-14(5-7-15)20-13-18(21(29)26-27-10-2-1-3-11-27)25-28(20)19-9-8-16(23)12-17(19)24/h4-9,12,20H,1-3,10-11,13H2,(H,26,29)
• InChIKey: WMMMJGKFKKBRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4,5-dihydropyrazole-3-carboxamide
• 别名: Rosonabant

登记号

• CAS号: 861151-12-4
• PubChem SID: 162223600
• PubChem CID: 11316914
• Chemspider ID: 9491881
• 维基百科标题: Rosonabant

理论计算性质

• Acid pKa: 10.451225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6748137
• LogD (pH = 7.4): 5.674743
• Log P: 5.675089
• 摩尔折射率: 127.4278 cm^3
• 极化性: 45.1734 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false