1-(2,4-difluorophenyl)-5-(1-propoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 825508
• 分子式: C13H15F2N3O
• 平均质量: 267.2745064
• 单一同位素质量: 267.11831856
• SMILES: n1(c(ncn1)C(OCCC)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCCOC(c1ncnn1c1ccc(cc1F)F)C
• InChI: InChI=1S/C13H15F2N3O/c1-3-6-19-9(2)13-16-8-17-18(13)12-5-4-10(14)7-11(12)15/h4-5,7-9H,3,6H2,1-2H3
• InChIKey: QUAGJYYHSCPTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-5-(1-propoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,4-difluorophenyl)-5-(1-propoxyethyl)-1,2,4-triazole
• 别名: 1-(2,4-difluorophenyl)-5-(1-propoxyethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0549786
• LogD (pH = 7.4): 3.0549862
• Log P: 3.0549862
• 摩尔折射率: 68.6872 cm^3
• 极化性: 25.809706 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.69
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5