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

• ChemBase编号: 96427
• 分子式: C17H10ClF3N2OS
• 平均质量: 382.7873096
• 单一同位素质量: 382.01544629
• SMILES: s1c(c(c2ccccc2)c(c1)NC(=O)c1cccnc1Cl)C(F)(F)F
• Canonical SMILES: O=C(c1cccnc1Cl)Nc1csc(c1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H10ClF3N2OS/c18-15-11(7-4-8-22-15)16(24)23-12-9-25-14(17(19,20)21)13(12)10-5-2-1-3-6-10/h1-9H,(H,23,24)
• InChIKey: MYLWKFZYXCQIDJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00113914
• PubChem SID: 162083076
• PubChem CID: 2781488

理论计算性质

• Acid pKa: 7.621017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1065235
• LogD (pH = 7.4): 4.9180202
• Log P: 5.1096354
• 摩尔折射率: 93.3005 cm^3
• 极化性: 34.67409 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

分子性质

安全信息

• 保存注意事项: Irritant