1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-5-(5-{2-[4-(trifluoromethyl)phenyl]ethynyl}thiophen-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 129936
• 分子式: C30H25Cl2F3N4OS
• 平均质量: 617.5119096
• 单一同位素质量: 616.10782246
• SMILES: O=C(c1nn(c2ccc(Cl)cc2Cl)c(c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CC)NN1CCCCC1
• Canonical SMILES: CCc1c(nn(c1c1ccc(s1)C#Cc1ccc(cc1)C(F)(F)F)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
• InChI: InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)
• InChIKey: VQOCBFYUDSBDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-5-(5-{2-[4-(trifluoromethyl)phenyl]ethynyl}thiophen-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-(2,4-dichlorophenyl)-4-ethyl-N-(piperidin-1-yl)-5-(5-{2-[4-(trifluoromethyl)phenyl]ethynyl}thiophen-2-yl)pyrazole-3-carboxamide
• 别名: TM-38837

登记号

• PubChem SID: 162224222
• PubChem CID: 49779607
• 维基百科标题: TM-38837

理论计算性质

• Acid pKa: 12.318457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 8.656975
• LogD (pH = 7.4): 8.6570215
• Log P: 8.657026
• 摩尔折射率: 153.1113 cm^3
• 极化性: 60.263184 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false