5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-{1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 129605
• 分子式: C29H34ClN3O
• 平均质量: 476.05276
• 单一同位素质量: 475.2390404
• SMILES: Cc1ccc(cc1)Cn1nc(cc1c1cc(C)c(cc1)Cl)C(=O)NC1C(C)(C)C2CC1(CC2)C
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(cc1c1ccc(c(c1)C)Cl)C(=O)NC1C2(C)CCC(C1(C)C)C2
• InChI: InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
• InChIKey: SUGVYNSRNKFXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-{1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-{1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}pyrazole-3-carboxamide
• 别名: SR-144,528

登记号

• CAS号: 192703-06-3
• PubChem SID: 162223895
• PubChem CID: 44208932; 3081355
• CHEMBL: 381689
• 维基百科标题: SR-144,528

理论计算性质

• Acid pKa: 14.337846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.4478006
• LogD (pH = 7.4): 7.447802
• Log P: 7.447802
• 摩尔折射率: 149.977 cm^3
• 极化性: 54.642063 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false