2-[5-(2,6-dimethoxyphenyl)-1-(4-{[3-(dimethylamino)propyl](methyl)carbamoyl}-2-(propan-2-yl)phenyl)-1H-pyrazole-3-amido]adamantane-2-carboxylic acid

• ChemBase编号: 129604
• 分子式: C39H51N5O6
• 平均质量: 685.85214
• 单一同位素质量: 685.38393438
• SMILES: O=C(O)C1(NC(=O)c2nn(c3c(cc(C(=O)N(CCCN(C)C)C)cc3)C(C)C)c(c2)c2c(OC)cccc2OC)C2CC3CC1CC(C2)C3
• Canonical SMILES: COc1cccc(c1c1cc(nn1c1ccc(cc1C(C)C)C(=O)N(CCCN(C)C)C)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC
• InChI: InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
• InChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,6-dimethoxyphenyl)-1-(4-{[3-(dimethylamino)propyl](methyl)carbamoyl}-2-(propan-2-yl)phenyl)-1H-pyrazole-3-amido]adamantane-2-carboxylic acid
• IUPAC传统名: 2-[5-(2,6-dimethoxyphenyl)-1-(4-{[3-(dimethylamino)propyl](methyl)carbamoyl}-2-isopropylphenyl)pyrazole-3-amido]adamantane-2-carboxylic acid
• 别名: SR-142,948

登记号

• CAS号: 184162-64-9
• PubChem SID: 162223894
• PubChem CID: 5311451
• Chemspider ID: 4470937
• IUPHAR配体索引: 1580
• 维基百科标题: SR-142,948

理论计算性质

• Acid pKa: 2.9546235
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.5428145
• LogD (pH = 7.4): 2.5392945
• Log P: 2.5433898
• 摩尔折射率: 193.4846 cm^3
• 极化性: 75.66853 Å^3
• 极化表面积: 126.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false