3-(4-fluorophenoxymethyl)-1-(propan-2-yl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 722353
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n1(c(nc(n1)COc1ccc(F)cc1)CCc1c(n(nc1C)C)C)C(C)C
• Canonical SMILES: Fc1ccc(cc1)OCc1nc(n(n1)C(C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26FN5O/c1-13(2)26-20(11-10-18-14(3)23-25(5)15(18)4)22-19(24-26)12-27-17-8-6-16(21)7-9-17/h6-9,13H,10-12H2,1-5H3
• InChIKey: GVKXWQOYNMAONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-(propan-2-yl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-isopropyl-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 3-[(4-fluorophenoxy)methyl]-1-isopropyl-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-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): 3.712063
• LogD (pH = 7.4): 3.7148485
• Log P: 3.7148843
• 摩尔折射率: 126.514 cm^3
• 极化性: 38.699406 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.75
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7