5-(2-butoxy-4-fluorophenyl)-1-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 556334
• 分子式: C12H15FN4O
• 平均质量: 250.2721032
• 单一同位素质量: 250.12298934
• SMILES: c1(c2c(cc(cc2)F)OCCCC)n(nnn1)C
• Canonical SMILES: CCCCOc1cc(F)ccc1c1nnnn1C
• InChI: InChI=1S/C12H15FN4O/c1-3-4-7-18-11-8-9(13)5-6-10(11)12-14-15-16-17(12)2/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: KKOCWNVBROKAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-butoxy-4-fluorophenyl)-1-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(2-butoxy-4-fluorophenyl)-1-methyl-1,2,3,4-tetrazole
• 别名: 5-(2-butoxy-4-fluorophenyl)-1-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6864116
• LogD (pH = 7.4): 2.6864116
• Log P: 2.6864116
• 摩尔折射率: 89.1894 cm^3
• 极化性: 25.160751 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.59
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5