1-[5-(2,6-difluoro-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 848527
• 分子式: C14H17F2N3O2
• 平均质量: 297.3004864
• 单一同位素质量: 297.12888324
• SMILES: c1(n(nc(n1)C)CC(O)CC)c1c(c(ccc1F)OC)F
• Canonical SMILES: CCC(Cn1nc(nc1c1c(F)ccc(c1F)OC)C)O
• InChI: InChI=1S/C14H17F2N3O2/c1-4-9(20)7-19-14(17-8(2)18-19)12-10(15)5-6-11(21-3)13(12)16/h5-6,9,20H,4,7H2,1-3H3
• InChIKey: JIUVJXBGHSTKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-difluoro-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[5-(2,6-difluoro-3-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-[5-(2,6-difluoro-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.724101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5461032
• LogD (pH = 7.4): 2.5461144
• Log P: 2.5461147
• 摩尔折射率: 95.9926 cm^3
• 极化性: 28.156712 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.71
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5