2,6-difluoro-3-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 719130
• 分子式: C12H12F2N4O2
• 平均质量: 282.2460864
• 单一同位素质量: 282.09283208
• SMILES: c1(C(=O)NCc2nc([nH]n2)C)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)NCc1n[nH]c(n1)C)F
• InChI: InChI=1S/C12H12F2N4O2/c1-6-16-9(18-17-6)5-15-12(19)10-7(13)3-4-8(20-2)11(10)14/h3-4H,5H2,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: YPKUQANPIIJDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-3-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 2,6-difluoro-3-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: 2,6-difluoro-3-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.041731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1524557
• LogD (pH = 7.4): 1.143392
• Log P: 1.1529127
• 摩尔折射率: 68.3546 cm^3
• 极化性: 24.405148 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: -0.74
• LOG S: -1.94
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4