4-{5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 587162
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1c1ccc(o1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H16FN3O2/c1-12-20-17(22(21-12)14-6-4-13(19)5-7-14)16-9-8-15(24-16)10-11-18(2,3)23/h4-9,23H,1-3H3
• InChIKey: XYQUBFJYRYGPKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]furan-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-{5-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-furyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.58667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1621213
• LogD (pH = 7.4): 3.1621234
• Log P: 3.1621237
• 摩尔折射率: 97.3094 cm^3
• 极化性: 33.815773 Å^3
• 极化表面积: 64.08 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: 3.13
• LOG S: -4.24
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4