N-[(5-methylpyrazin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 449562
• 分子式: C17H13F3N4OS
• 平均质量: 378.3715296
• 单一同位素质量: 378.07621672
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4OS/c1-10-6-22-13(7-21-10)8-23-15(25)14-9-26-16(24-14)11-2-4-12(5-3-11)17(18,19)20/h2-7,9H,8H2,1H3,(H,23,25)
• InChIKey: ZIXOIFKWKVJLOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.655885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.496779
• LogD (pH = 7.4): 2.4967942
• Log P: 2.4967942
• 摩尔折射率: 100.3129 cm^3
• 极化性: 33.78107 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.44
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5