2-chloro-N-[2-fluoro-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 237783
• 分子式: C10H9ClFN5O
• 平均质量: 269.6627632
• 单一同位素质量: 269.04796583
• SMILES: n1(nnnc1C)c1cc(NC(=O)CCl)c(cc1)F
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1F)n1nnnc1C
• InChI: InChI=1S/C10H9ClFN5O/c1-6-14-15-16-17(6)7-2-3-8(12)9(4-7)13-10(18)5-11/h2-4H,5H2,1H3,(H,13,18)
• InChIKey: JNLUULJUJJPCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-fluoro-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[2-fluoro-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: 2-chloro-N-[2-fluoro-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

登记号

• MDL号: MFCD22375262
• PubChem SID: 164293693
• PubChem CID: 71756006

理论计算性质

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.415206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0514902
• LogD (pH = 7.4): 1.0514512
• Log P: 1.051491
• 摩尔折射率: 67.2662 cm^3
• 极化性: 23.962704 Å^3

分子性质

理化性质

• 熔点: 179 - 181°C
• 疏水性(logP): 1.083

产品相关信息

• 纯度: 95%