2-[5-(2,4-difluorophenoxymethyl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 443589
• 分子式: C12H13F2N3O2
• 平均质量: 269.2473264
• 单一同位素质量: 269.09758311
• SMILES: n1c(n(nc1C)CCO)COc1c(cc(cc1)F)F
• Canonical SMILES: OCCn1nc(nc1COc1ccc(cc1F)F)C
• InChI: InChI=1S/C12H13F2N3O2/c1-8-15-12(17(16-8)4-5-18)7-19-11-3-2-9(13)6-10(11)14/h2-3,6,18H,4-5,7H2,1H3
• InChIKey: NHXSHFRXTDUZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,4-difluorophenoxymethyl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(2,4-difluorophenoxymethyl)-3-methyl-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{5-[(2,4-difluorophenoxy)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4832753
• LogD (pH = 7.4): 1.483295
• Log P: 1.4832952
• 摩尔折射率: 75.8878 cm^3
• 极化性: 23.885635 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.85
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5