2,6-dichloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyridine-4-carboxamide

• ChemBase编号: 96428
• 分子式: C17H9Cl2F3N2OS
• 平均质量: 417.2323696
• 单一同位素质量: 415.97647394
• SMILES: s1c(c(c2ccccc2)c(c1)NC(=O)c1cc(nc(c1)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)Nc1csc(c1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H9Cl2F3N2OS/c18-12-6-10(7-13(19)24-12)16(25)23-11-8-26-15(17(20,21)22)14(11)9-4-2-1-3-5-9/h1-8H,(H,23,25)
• InChIKey: NNUYLJQJRJGEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyridine-4-carboxamide
• IUPAC传统名: 2,6-dichloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyridine-4-carboxamide
• 别名: N4-[4-phenyl-5-(trifluoromethyl)-3-thienyl]-2,6-dichloroisonicotinamide

登记号

• MDL号: MFCD00113915
• PubChem SID: 162083077
• PubChem CID: 2781489

理论计算性质

• Acid pKa: 8.008688
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.93258
• LogD (pH = 7.4): 5.8435597
• Log P: 5.933857
• 摩尔折射率: 99.1666 cm^3
• 极化性: 36.6791 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false