N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 784771
• 分子式: C15H13F3N4OS2
• 平均质量: 386.4151296
• 单一同位素质量: 386.04828772
• SMILES: c1(nn(c(c1)C)CCNC(=O)c1nc(sc1)c1sccc1)C(F)(F)F
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C15H13F3N4OS2/c1-9-7-12(15(16,17)18)21-22(9)5-4-19-13(23)10-8-25-14(20-10)11-3-2-6-24-11/h2-3,6-8H,4-5H2,1H3,(H,19,23)
• InChIKey: CZLAMDFRIDXRIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.68534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.586961
• LogD (pH = 7.4): 3.5869646
• Log P: 3.5869646
• 摩尔折射率: 110.6048 cm^3
• 极化性: 33.053516 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.72
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6