3-cyclopentyl-5-(1,4-dioxan-2-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazole

• ChemBase编号: 555908
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(nc(nn1c1cc(F)ccc1)C1CCCC1)C1OCCOC1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1C1COCCO1)C1CCCC1
• InChI: InChI=1S/C17H20FN3O2/c18-13-6-3-7-14(10-13)21-17(15-11-22-8-9-23-15)19-16(20-21)12-4-1-2-5-12/h3,6-7,10,12,15H,1-2,4-5,8-9,11H2
• InChIKey: BUFFZNDGBDZJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-(1,4-dioxan-2-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-5-(1,4-dioxan-2-yl)-1-(3-fluorophenyl)-1,2,4-triazole
• 别名: 3-cyclopentyl-5-(1,4-dioxan-2-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3999276
• LogD (pH = 7.4): 3.399932
• Log P: 3.399932
• 摩尔折射率: 84.7497 cm^3
• 极化性: 32.621616 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.16
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 3