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

• ChemBase编号: 821866
• 分子式: C12H12F2N4O
• 平均质量: 266.2466864
• 单一同位素质量: 266.09791746
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1c(c(F)ccc1)F)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)NC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C12H12F2N4O/c1-6(11-16-7(2)17-18-11)15-12(19)8-4-3-5-9(13)10(8)14/h3-6H,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: DPGCOORYWKFCGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8730788
• LogD (pH = 7.4): 1.8636435
• Log P: 1.8734927
• 摩尔折射率: 66.3853 cm^3
• 极化性: 23.647196 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.5
• LOG S: -1.57
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3