2-chloro-N-[5-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide

• ChemBase编号: 96400
• 分子式: C16H9ClF3N3OS
• 平均质量: 383.7753696
• 单一同位素质量: 383.01069526
• SMILES: n1c(NC(=O)c2cccnc2Cl)sc(c1C(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1Cl)Nc1sc(c(n1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H9ClF3N3OS/c17-13-10(7-4-8-21-13)14(24)23-15-22-12(16(18,19)20)11(25-15)9-5-2-1-3-6-9/h1-8H,(H,22,23,24)
• InChIKey: HAFDJXYTOJPQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[5-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-[5-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
• 别名: N3-[5-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-chloronicotinamide

登记号

• MDL号: MFCD00832749
• PubChem SID: 162083049
• PubChem CID: 2781447

理论计算性质

• Acid pKa: 8.589262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.922016
• LogD (pH = 7.4): 4.896533
• Log P: 4.9223533
• 摩尔折射率: 90.5044 cm^3
• 极化性: 33.878242 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true