2-chloro-N-[5-(5-cyclopropyl-1H-1,2,3,4-tetrazol-1-yl)-2-fluorophenyl]acetamide

• ChemBase编号: 237781
• 分子式: C12H11ClFN5O
• 平均质量: 295.7000432
• 单一同位素质量: 295.0636159
• SMILES: n1(c(nnn1)C1CC1)c1cc(NC(=O)CCl)c(cc1)F
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1F)n1nnnc1C1CC1
• InChI: InChI=1S/C12H11ClFN5O/c13-6-11(20)15-10-5-8(3-4-9(10)14)19-12(7-1-2-7)16-17-18-19/h3-5,7H,1-2,6H2,(H,15,20)
• InChIKey: RBWISFJESDNPCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22375261
• PubChem SID: 164293691
• PubChem CID: 71756005

理论计算性质

• Acid pKa: 11.41504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8312865
• LogD (pH = 7.4): 1.8312473
• Log P: 1.8312873
• 摩尔折射率: 74.6654 cm^3
• 极化性: 26.894007 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 119 - 121°C
• 疏水性(logP): 1.527

产品相关信息

• 纯度: 95%