3-cyclobutyl-5-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 647492
• 分子式: C13H14FN3O
• 平均质量: 247.2681632
• 单一同位素质量: 247.1120903
• SMILES: n1c([nH]nc1C1CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1[nH]nc(n1)C1CCC1
• InChI: InChI=1S/C13H14FN3O/c1-18-11-6-5-9(7-10(11)14)13-15-12(16-17-13)8-3-2-4-8/h5-8H,2-4H2,1H3,(H,15,16,17)
• InChIKey: MBOBSCUVXGCZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclobutyl-5-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole
• 别名: 3-cyclobutyl-5-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.314725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2865129
• LogD (pH = 7.4): 3.2388425
• Log P: 3.287235
• 摩尔折射率: 77.3253 cm^3
• 极化性: 25.266758 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.01
• LOG S: -3.58
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3