3-(3-fluorophenoxymethyl)-1-methyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 821538
• 分子式: C15H17FN6O
• 平均质量: 316.3334832
• 单一同位素质量: 316.14478741
• SMILES: n1c(nn(c1CCCn1ncnc1)C)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1nn(c(n1)CCCn1cncn1)C
• InChI: InChI=1S/C15H17FN6O/c1-21-15(6-3-7-22-11-17-10-18-22)19-14(20-21)9-23-13-5-2-4-12(16)8-13/h2,4-5,8,10-11H,3,6-7,9H2,1H3
• InChIKey: FHTIDLBXNJGYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenoxymethyl)-1-methyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-1-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
• 别名: 3-[(3-fluorophenoxy)methyl]-1-methyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7640787
• LogD (pH = 7.4): 1.7644118
• Log P: 1.764416
• 摩尔折射率: 106.4099 cm^3
• 极化性: 30.755077 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.2
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 7