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

• ChemBase编号: 843340
• 分子式: C12H11F2N3OS
• 平均质量: 283.2970464
• 单一同位素质量: 283.05908943
• SMILES: c1(C(=O)NC(c2nc(cs2)C)C)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C12H11F2N3OS/c1-6-5-19-12(16-6)7(2)17-11(18)10-9(14)3-8(13)4-15-10/h3-5,7H,1-2H3,(H,17,18)
• InChIKey: BCOBAKKXQJVOAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.741587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.657583
• LogD (pH = 7.4): 1.6577073
• Log P: 1.6577107
• 摩尔折射率: 66.1704 cm^3
• 极化性: 24.65395 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.97
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3