1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

• ChemBase编号: 5369
• 分子式: C10H10F3N3OS2
• 平均质量: 309.3311096
• 单一同位素质量: 309.02173862
• SMILES: FC(F)(F)c1c2c(n(C)n1)sc(c2)C(=O)NCCS
• Canonical SMILES: SCCNC(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)
• InChIKey: HDKGQVZBBSICLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxamide
• 别名: 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE

登记号

• PubChem SID: 99444204; 160968798
• PubChem CID: 6852193

理论计算性质

JChem

• Acid pKa: 10.071267
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4315329
• LogD (pH = 7.4): 2.4306855
• Log P: 2.4315438
• 摩尔折射率: 79.1552 cm^3
• 极化性: 25.340845 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.84
• LOG S: -3.87
• 溶解度: 4.21e-02 g/l

详细说明

DrugBank - DB07733

Drug information: experimental