2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(4H-1,2,4-triazol-4-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 459249
• 分子式: C11H8F3N7OS
• 平均质量: 343.2877296
• 单一同位素质量: 343.04631357
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(C(=O)Nn2cnnc2)cs1
• Canonical SMILES: Cc1nn(c(c1)C(F)(F)F)c1scc(n1)C(=O)Nn1cnnc1
• InChI: InChI=1S/C11H8F3N7OS/c1-6-2-8(11(12,13)14)21(18-6)10-17-7(3-23-10)9(22)19-20-4-15-16-5-20/h2-5H,1H3,(H,19,22)
• InChIKey: OEGXLQBLIGTNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(4H-1,2,4-triazol-4-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-N-(1,2,4-triazol-4-yl)-1,3-thiazole-4-carboxamide
• 别名: 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-N-4H-1,2,4-triazol-4-yl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.673466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23374715
• LogD (pH = 7.4): 0.2338354
• Log P: 0.23385727
• 摩尔折射率: 77.2902 cm^3
• 极化性: 26.461958 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.45
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 3