5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 506246
• 分子式: C14H16FN3
• 平均质量: 245.2953432
• 单一同位素质量: 245.13282575
• SMILES: C1(C(C1)(C)C)(c1ncnn1C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1(C)C)c1ncnn1C
• InChI: InChI=1S/C14H16FN3/c1-13(2)8-14(13,12-16-9-17-18(12)3)10-6-4-5-7-11(10)15/h4-7,9H,8H2,1-3H3
• InChIKey: YVDHXSLFNKBULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-1-methyl-1,2,4-triazole
• 别名: 5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0368507
• LogD (pH = 7.4): 3.0370314
• Log P: 3.0370336
• 摩尔折射率: 90.3059 cm^3
• 极化性: 25.665918 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.09
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2