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

• ChemBase编号: 567540
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: n1(nc(nc1CCc1c(n(nc1C)C)C)C1CCOCC1)c1c(F)cccc1
• Canonical SMILES: Cc1nn(c(c1CCc1nc(nn1c1ccccc1F)C1CCOCC1)C)C
• InChI: InChI=1S/C21H26FN5O/c1-14-17(15(2)26(3)24-14)8-9-20-23-21(16-10-12-28-13-11-16)25-27(20)19-7-5-4-6-18(19)22/h4-7,16H,8-13H2,1-3H3
• InChIKey: AQJIUAJKMPMFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-3-(oxan-4-yl)-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-3-(oxan-4-yl)-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-3-(tetrahydro-2H-pyran-4-yl)-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): 3.419368
• LogD (pH = 7.4): 3.4222572
• Log P: 3.4222941
• 摩尔折射率: 119.5935 cm^3
• 极化性: 40.4981 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 3.11
• LOG S: -4.65
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5