3,5-difluoro-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 616479
• 分子式: C15H11F2N3OS2
• 平均质量: 351.3941464
• 单一同位素质量: 351.03116043
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H11F2N3OS2/c1-20(15(21)13-11(17)5-9(16)6-18-13)7-10-8-23-14(19-10)12-3-2-4-22-12/h2-6,8H,7H2,1H3
• InChIKey: WVGADNKPRAAUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.99145
• LogD (pH = 7.4): 2.9914758
• Log P: 2.991476
• 摩尔折射率: 94.124 cm^3
• 极化性: 31.779987 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4